4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile

C27H30N8O — CID 171755583

IUPAC4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile
SMILESCN1CC2CCC(C1)N2c1ccc(Nc2ncc(C#N)c(Nc3ccc4c(n3)[C@@](C)(O)CC4)n2)cc1
InChIInChI=1S/C27H30N8O/c1-27(36)12-11-17-3-10-23(31-24(17)27)32-25-18(13-28)14-29-26(33-25)30-19-4-6-20(7-5-19)35-21-8-9-22(35)16-34(2)15-21/h3-7,10,14,21-22,36H,8-9,11-12,15-16H2,1-2H3,(H2,29,30,31,32,33)/t21?,22?,27-/m0/s1
InChIKeyUINLTBVIEPNCBS-SRDVKXRDSA-N
MW482.59 g/mol
LogP3.67
Rot. Bonds5

About 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile

4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 171755583) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID171755583
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile
SMILESCN1CC2CCC(C1)N2c1ccc(Nc2ncc(C#N)c(Nc3ccc4c(n3)[C@@](C)(O)CC4)n2)cc1
InChIInChI=1S/C27H30N8O/c1-27(36)12-11-17-3-10-23(31-24(17)27)32-25-18(13-28)14-29-26(33-25)30-19-4-6-20(7-5-19)35-21-8-9-22(35)16-34(2)15-21/h3-7,10,14,21-22,36H,8-9,11-12,15-16H2,1-2H3,(H2,29,30,31,32,33)/t21?,22?,27-/m0/s1
InChIKeyUINLTBVIEPNCBS-SRDVKXRDSA-N
XLogP3.67
TPSA113.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-ynylpyrimidine-5-carboxamide
CID 155204475
4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]-2-[(1,1,2-trimethyl-3,4-dihydroisoquinolin-6-yl)amino]pyrimidine-5-carbonitrile
CID 171755665
2-[[(9aS)-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605733
tert-butyl 7-[[5-cyano-4-[(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)amino]pyrimidin-2-yl]amino]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carboxylate
CID 171755697
4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile
CID 171606089
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
4-[[(8R)-8-amino-8-methyl-6,7-dihydro-5H-quinolin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)anilino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 139482282
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605694
2-[(7,7-difluoro-2-methyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 171606080
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171755675
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247972
2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 171605868

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile (CID 171755583) is 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile is CN1CC2CCC(C1)N2c1ccc(Nc2ncc(C#N)c(Nc3ccc4c(n3)[C@@](C)(O)CC4)n2)cc1.
What is the InChIKey of 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is UINLTBVIEPNCBS-SRDVKXRDSA-N. The full InChI is InChI=1S/C27H30N8O/c1-27(36)12-11-17-3-10-23(31-24(17)27)32-25-18(13-28)14-29-26(33-25)30-19-4-6-20(7-5-19)35-21-8-9-22(35)16-34(2)15-21/h3-7,10,14,21-22,36H,8-9,11-12,15-16H2,1-2H3,(H2,29,30,31,32,33)/t21?,22?,27-/m0/s1.
What are the key properties of 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile?
4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 482.59 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-7-hydroxy-7-methyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]amino]-2-[4-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171755583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).