1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C66H72F4N24O5 — CID 163877153

IUPAC1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCc1ccnc(Oc2nn(C3CCC(F)(F)CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCC(F)(F)CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(CC3CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn([C@@H]3CCCC[C@H]3O)c3ncnc(N)c23)c1
InChIInChI=1S/2C17H18F2N6O.C17H20N6O2.C15H16N6O/c2*1-10-4-7-21-12(8-10)26-16-13-14(20)22-9-23-15(13)25(24-16)11-2-5-17(18,19)6-3-11;1-10-6-7-19-13(8-10)25-17-14-15(18)20-9-21-16(14)23(22-17)11-4-2-3-5-12(11)24;1-9-4-5-17-11(6-9)22-15-12-13(16)18-8-19-14(12)21(20-15)7-10-2-3-10/h2*4,7-9,11H,2-3,5-6H2,1H3,(H2,20,22,23);6-9,11-12,24H,2-5H2,1H3,(H2,18,20,21);4-6,8,10H,2-3,7H2,1H3,(H2,16,18,19)/t;;11-,12-;/m..1./s1
InChIKeyPPWMSFWLVYRRLH-ZPGDQQCESA-N
MW1357.46 g/mol
LogP12.00
Rot. Bonds13

About 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 163877153) has the molecular formula C66H72F4N24O5 and a molecular weight of 1357.46 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID163877153
Molecular FormulaC66H72F4N24O5
Molecular Weight1357.46 g/mol
Exact Mass1356.61
IUPAC Name1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCc1ccnc(Oc2nn(C3CCC(F)(F)CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCC(F)(F)CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(CC3CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn([C@@H]3CCCC[C@H]3O)c3ncnc(N)c23)c1
InChIInChI=1S/2C17H18F2N6O.C17H20N6O2.C15H16N6O/c2*1-10-4-7-21-12(8-10)26-16-13-14(20)22-9-23-15(13)25(24-16)11-2-5-17(18,19)6-3-11;1-10-6-7-19-13(8-10)25-17-14-15(18)20-9-21-16(14)23(22-17)11-4-2-3-5-12(11)24;1-9-4-5-17-11(6-9)22-15-12-13(16)18-8-19-14(12)21(20-15)7-10-2-3-10/h2*4,7-9,11H,2-3,5-6H2,1H3,(H2,20,22,23);6-9,11-12,24H,2-5H2,1H3,(H2,18,20,21);4-6,8,10H,2-3,7H2,1H3,(H2,16,18,19)/t;;11-,12-;/m..1./s1
InChIKeyPPWMSFWLVYRRLH-ZPGDQQCESA-N
XLogP12.00
TPSA387.19 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds13
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.46
LogP ≤ 512.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Analyze 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol with MolForge

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Related Compounds

trans-(1S,2S)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 151554958
trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]-4,4-difluorocyclohexan-1-ol
CID 156011770
trans-(1R,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 156019678
4-[4-Amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 156011121
1-(2-Methoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 156013831
cis-(1S,2R)-2-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 156014404
2-(2-Phenylmethoxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 146447716
tert-butyl N-[1-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146448391
Butoxycarbonyl-[2-(5,5-difluoro-2-hydroxycyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid
CID 146448393
(3S,4R)-4-[[[3-cyclopropyl-7-[3-[(3S,4S)-4-[[[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-yl]oxy-5-fluoroanilino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
CID 155121834
2-[4-[3-[[2-[3-[4-[3-[3-[(3,5-difluoro-2,6-dimethoxy-4-pyridinyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-1-yl]propoxy]-3,5-difluoro-6-methoxy-4-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]ethanol
CID 156392791
3-Cyclopropyl-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;6-[6-(3,3-difluorocyclobutyl)oxy-5-fluoro-3-pyridinyl]-3-(1,1-difluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 157049633

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 163877153) is 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is Cc1ccnc(Oc2nn(C3CCC(F)(F)CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(C3CCC(F)(F)CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn(CC3CC3)c3ncnc(N)c23)c1.Cc1ccnc(Oc2nn([C@@H]3CCCC[C@H]3O)c3ncnc(N)c23)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is PPWMSFWLVYRRLH-ZPGDQQCESA-N. The full InChI is InChI=1S/2C17H18F2N6O.C17H20N6O2.C15H16N6O/c2*1-10-4-7-21-12(8-10)26-16-13-14(20)22-9-23-15(13)25(24-16)11-2-5-17(18,19)6-3-11;1-10-6-7-19-13(8-10)25-17-14-15(18)20-9-21-16(14)23(22-17)11-4-2-3-5-12(11)24;1-9-4-5-17-11(6-9)22-15-12-13(16)18-8-19-14(12)21(20-15)7-10-2-3-10/h2*4,7-9,11H,2-3,5-6H2,1H3,(H2,20,22,23);6-9,11-12,24H,2-5H2,1H3,(H2,18,20,21);4-6,8,10H,2-3,7H2,1H3,(H2,16,18,19)/t;;11-,12-;/m..1./s1.
What are the key properties of 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 1357.46 g/mol, XLogP of 12.00, 13 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;bis(1-(4,4-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine);trans-(1R,2R)-2-[4-amino-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 163877153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).