6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride

C50H58Cl4F6N20O — CID 167587147

IUPAC6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride
SMILESCC(=O)c1cnc(Cl)nc1Cl.Cc1cc2ncnn2cc1N.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCC(F)(F)CC3)c2n1.Cc1nn(C2CCC(F)(F)CC2)c2nc(Cl)ncc12.Cl.NNC1CCC(F)(F)CC1
InChIInChI=1S/C19H20F2N8.C12H13ClF2N4.C7H8N4.C6H4Cl2N2O.C6H12F2N2.ClH/c1-11-7-16-23-10-24-28(16)9-15(11)25-18-22-8-14-12(2)27-29(17(14)26-18)13-3-5-19(20,21)6-4-13;1-7-9-6-16-11(13)17-10(9)19(18-7)8-2-4-12(14,15)5-3-8;1-5-2-7-9-4-10-11(7)3-6(5)8;1-3(11)4-2-9-6(8)10-5(4)7;7-6(8)3-1-5(10-9)2-4-6;/h7-10,13H,3-6H2,1-2H3,(H,22,25,26);6,8H,2-5H2,1H3;2-4H,8H2,1H3;2H,1H3;5,10H,1-4,9H2;1H
InChIKeyXGGYCUURGURGHF-UHFFFAOYSA-N
MW1210.95 g/mol
LogP11.57
Rot. Bonds6

About 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride

6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride (PubChem CID 167587147) has the molecular formula C50H58Cl4F6N20O and a molecular weight of 1210.95 g/mol. Its IUPAC name is 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride.

Molecular Properties

Compound Name6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride
PubChem CID167587147
Molecular FormulaC50H58Cl4F6N20O
Molecular Weight1210.95 g/mol
Exact Mass1208.38
IUPAC Name6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride
SMILESCC(=O)c1cnc(Cl)nc1Cl.Cc1cc2ncnn2cc1N.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCC(F)(F)CC3)c2n1.Cc1nn(C2CCC(F)(F)CC2)c2nc(Cl)ncc12.Cl.NNC1CCC(F)(F)CC1
InChIInChI=1S/C19H20F2N8.C12H13ClF2N4.C7H8N4.C6H4Cl2N2O.C6H12F2N2.ClH/c1-11-7-16-23-10-24-28(16)9-15(11)25-18-22-8-14-12(2)27-29(17(14)26-18)13-3-5-19(20,21)6-4-13;1-7-9-6-16-11(13)17-10(9)19(18-7)8-2-4-12(14,15)5-3-8;1-5-2-7-9-4-10-11(7)3-6(5)8;1-3(11)4-2-9-6(8)10-5(4)7;7-6(8)3-1-5(10-9)2-4-6;/h7-10,13H,3-6H2,1-2H3,(H,22,25,26);6,8H,2-5H2,1H3;2-4H,8H2,1H3;2H,1H3;5,10H,1-4,9H2;1H
InChIKeyXGGYCUURGURGHF-UHFFFAOYSA-N
XLogP11.57
TPSA266.53 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.95
LogP ≤ 511.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride with MolForge

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Related Compounds

5-Chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidine-3-carbonitrile;1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 157698398
N-[6-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-3-pyridinyl]cyclopropanecarboxamide;N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-5-[[(5-cyclopropyl-2-pyridinyl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-3-methylpyrazolo[5,4-b]pyridin-6-amine
CID 157975905
N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone;1-tert-butyl-N,N-bis(cyclopropylmethyl)-5-[[(5-cyclopropyl-2-pyridinyl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-3-methylpyrazolo[5,4-b]pyridin-6-amine
CID 159012191
N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide;N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone;5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-cyclopropyl-2-pyridinyl)amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine
CID 159611395
5-chloro-3-prop-1-en-2-yl-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;methyl(triphenyl)phosphanium;bromide
CID 160587073
N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]cyclopropanecarboxamide;(E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone;1-[2-[[6-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone
CID 161561209
3-chloro-1-(2,2-difluoroethyl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]pyrazole-4-carboxamide;5-chloro-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide;1,1-difluoro-2-iodoethane
CID 168389441
3-chloro-1-(2-fluoroethyl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]pyrazole-4-carboxamide;5-chloro-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]-1H-pyrazole-4-carboxamide;1-fluoro-2-iodoethane
CID 168411091
N-[3-(3-chlorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[5-(3-chlorophenyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158294962
3-(5,6-dichloro-1,2,4-triazin-3-yl)-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine;1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-2-iminoethanamine;3-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4H-1,2,4-triazin-5-one
CID 158921623
2-amino-N-[4-(2-chloro-3-pyridinyl)-3-pyridinyl]-6-fluoropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-(6-fluoro-2-methyl-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-(2-fluoro-3-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-(4-methylpyridazin-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-6-fluoro-N-[4-(3-methyl-2-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161919061
6-chloro-3-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;propan-2-ylhydrazine
CID 167534787

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride?
The IUPAC name of 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride (CID 167587147) is 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride.
What is the SMILES notation for 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride?
The canonical SMILES for 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride is CC(=O)c1cnc(Cl)nc1Cl.Cc1cc2ncnn2cc1N.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCC(F)(F)CC3)c2n1.Cc1nn(C2CCC(F)(F)CC2)c2nc(Cl)ncc12.Cl.NNC1CCC(F)(F)CC1.
What is the InChIKey of 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride?
The InChIKey is XGGYCUURGURGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N8.C12H13ClF2N4.C7H8N4.C6H4Cl2N2O.C6H12F2N2.ClH/c1-11-7-16-23-10-24-28(16)9-15(11)25-18-22-8-14-12(2)27-29(17(14)26-18)13-3-5-19(20,21)6-4-13;1-7-9-6-16-11(13)17-10(9)19(18-7)8-2-4-12(14,15)5-3-8;1-5-2-7-9-4-10-11(7)3-6(5)8;1-3(11)4-2-9-6(8)10-5(4)7;7-6(8)3-1-5(10-9)2-4-6;/h7-10,13H,3-6H2,1-2H3,(H,22,25,26);6,8H,2-5H2,1H3;2-4H,8H2,1H3;2H,1H3;5,10H,1-4,9H2;1H.
What are the key properties of 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride?
6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride has a molecular weight of 1210.95 g/mol, XLogP of 11.57, 6 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4,4-difluorocyclohexyl)-3-methylpyrazolo[3,4-d]pyrimidine;1-(2,4-dichloropyrimidin-5-yl)ethanone;(4,4-difluorocyclohexyl)hydrazine;1-(4,4-difluorocyclohexyl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine;7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-amine;hydrochloride is sourced from PubChem (CID 167587147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).