6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile

C21H22ClN7O — CID 177061325

IUPAC6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)[C@@H]1CCN(c3ncc(C#N)cc3Cl)C1)C2
InChIInChI=1S/C21H22ClN7O/c1-13-25-18-12-29(11-16(18)19(26-13)27-4-2-5-27)21(30)15-3-6-28(10-15)20-17(22)7-14(8-23)9-24-20/h7,9,15H,2-6,10-12H2,1H3/t15-/m1/s1
InChIKeyWOKDTOLCRBYCPV-OAHLLOKOSA-N
MW423.91 g/mol
LogP2.28
Rot. Bonds3

About 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile

6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile (PubChem CID 177061325) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile
PubChem CID177061325
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)[C@@H]1CCN(c3ncc(C#N)cc3Cl)C1)C2
InChIInChI=1S/C21H22ClN7O/c1-13-25-18-12-29(11-16(18)19(26-13)27-4-2-5-27)21(30)15-3-6-28(10-15)20-17(22)7-14(8-23)9-24-20/h7,9,15H,2-6,10-12H2,1H3/t15-/m1/s1
InChIKeyWOKDTOLCRBYCPV-OAHLLOKOSA-N
XLogP2.28
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone
CID 177061379
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-pyrimidin-4-ylpyrrolidin-3-yl)methanone
CID 177061324
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3,3-difluorocyclopentyl)methanone
CID 134410698
(3R)-1-(3-chloro-5-cyano-2-pyridinyl)-N-ethylpiperidine-3-carboxamide
CID 95286679
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 134410704
[1-(3,5-dichloro-2-pyridinyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 166600860
2-methylsulfanyl-4-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
CID 166602573
[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone
CID 5260777
2-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166602458
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpyrazol-4-yl)methanone
CID 134410819
6-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 166602459
[1-(5-chloro-6-methyl-3-pyridinyl)azetidin-3-yl] 4-(azetidin-1-yl)-2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane
CID 177061248

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile?
The IUPAC name of 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile (CID 177061325) is 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile?
The canonical SMILES for 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile is Cc1nc2c(c(N3CCC3)n1)CN(C(=O)[C@@H]1CCN(c3ncc(C#N)cc3Cl)C1)C2.
What is the InChIKey of 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile?
The InChIKey is WOKDTOLCRBYCPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-13-25-18-12-29(11-16(18)19(26-13)27-4-2-5-27)21(30)15-3-6-28(10-15)20-17(22)7-14(8-23)9-24-20/h7,9,15H,2-6,10-12H2,1H3/t15-/m1/s1.
What are the key properties of 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile?
6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile has a molecular weight of 423.91 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-1-yl]-5-chloropyridine-3-carbonitrile is sourced from PubChem (CID 177061325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).