[4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane

C30H37N9O — CID 153365748

IUPAC[4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane
SMILESCC.Cc1cc(C(=O)N2CC=C(c3nn(C4CCCCC4)c4nc(Nc5cncnc5)ncc34)CC2)cc(C)n1
InChIInChI=1S/C28H31N9O.C2H6/c1-18-12-21(13-19(2)32-18)27(38)36-10-8-20(9-11-36)25-24-16-31-28(33-22-14-29-17-30-15-22)34-26(24)37(35-25)23-6-4-3-5-7-23;1-2/h8,12-17,23H,3-7,9-11H2,1-2H3,(H,31,33,34);1-2H3
InChIKeyIUUXENYRMIMYRA-UHFFFAOYSA-N
MW539.69 g/mol
LogP5.83
Rot. Bonds5

About [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane

[4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane (PubChem CID 153365748) has the molecular formula C30H37N9O and a molecular weight of 539.69 g/mol. Its IUPAC name is [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane.

Molecular Properties

Compound Name[4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane
PubChem CID153365748
Molecular FormulaC30H37N9O
Molecular Weight539.69 g/mol
Exact Mass539.31
IUPAC Name[4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane
SMILESCC.Cc1cc(C(=O)N2CC=C(c3nn(C4CCCCC4)c4nc(Nc5cncnc5)ncc34)CC2)cc(C)n1
InChIInChI=1S/C28H31N9O.C2H6/c1-18-12-21(13-19(2)32-18)27(38)36-10-8-20(9-11-36)25-24-16-31-28(33-22-14-29-17-30-15-22)34-26(24)37(35-25)23-6-4-3-5-7-23;1-2/h8,12-17,23H,3-7,9-11H2,1-2H3,(H,31,33,34);1-2H3
InChIKeyIUUXENYRMIMYRA-UHFFFAOYSA-N
XLogP5.83
TPSA114.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane with MolForge

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Related Compounds

[4-(2-anilino-7-cyclohexylpyrrolo[2,3-d]pyrimidin-5-yl)piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 153365812
2-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
CID 167444204
[4-[4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 153365750
6-methyl-5-[[1-methyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]-N-[2-[(3S)-3-methylpyrrolidin-1-yl]ethyl]pyridine-3-carboxamide
CID 167444177
8-cyclohexyl-5-oxo-2-[4-(pyrrolidine-1-carbonyl)anilino]pyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 69230577
tert-butyl 4-[4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]thieno[3,2-d]pyrimidin-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129072592
4-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]benzoic acid
CID 58608839
[2-(3,5-dimethylanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109249992
6-bromo-8-cyclopentyl-5-methyl-2-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
CID 22329942
[4-[2-(cyclohexylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 121090271
1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol
CID 143730565
(1-cyclopentylpyrazolo[3,4-b]pyridin-5-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 71880992

Frequently Asked Questions

What is the IUPAC name of [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane?
The IUPAC name of [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane (CID 153365748) is [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane.
What is the SMILES notation for [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane?
The canonical SMILES for [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane is CC.Cc1cc(C(=O)N2CC=C(c3nn(C4CCCCC4)c4nc(Nc5cncnc5)ncc34)CC2)cc(C)n1.
What is the InChIKey of [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane?
The InChIKey is IUUXENYRMIMYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O.C2H6/c1-18-12-21(13-19(2)32-18)27(38)36-10-8-20(9-11-36)25-24-16-31-28(33-22-14-29-17-30-15-22)34-26(24)37(35-25)23-6-4-3-5-7-23;1-2/h8,12-17,23H,3-7,9-11H2,1-2H3,(H,31,33,34);1-2H3.
What are the key properties of [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane?
[4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane has a molecular weight of 539.69 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-cyclohexyl-6-(pyrimidin-5-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;ethane is sourced from PubChem (CID 153365748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).