6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile

C20H21N7 — CID 142402868

IUPAC6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
SMILESC[C@@]12CN(c3ccc(C#N)cn3)CC1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C20H21N7/c1-20-11-26(19-16-4-6-22-18(16)24-13-25-19)7-5-15(20)10-27(12-20)17-3-2-14(8-21)9-23-17/h2-4,6,9,13,15H,5,7,10-12H2,1H3,(H,22,24,25)/t15?,20-/m1/s1
InChIKeyLRMDVGBSUWVMSG-YQYDADCPSA-N
MW359.44 g/mol
LogP2.58
Rot. Bonds2

About 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile

6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile (PubChem CID 142402868) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
PubChem CID142402868
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
SMILESC[C@@]12CN(c3ccc(C#N)cn3)CC1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C20H21N7/c1-20-11-26(19-16-4-6-22-18(16)24-13-25-19)7-5-15(20)10-27(12-20)17-3-2-14(8-21)9-23-17/h2-4,6,9,13,15H,5,7,10-12H2,1H3,(H,22,24,25)/t15?,20-/m1/s1
InChIKeyLRMDVGBSUWVMSG-YQYDADCPSA-N
XLogP2.58
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-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

5-[8a-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridin-2-yl]pyrazine-2-carbonitrile
CID 155323621
(3aS,7aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-sulfonamide
CID 135250880
6-[[3,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-methylamino]pyridine-3-carbonitrile
CID 123615195
(4aS,9aS)-9a-methyl-8-methylsulfonyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,4a,5,6,7,9-octahydropyrido[3,4-c]azepine
CID 155346532
5-methyl-6-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile
CID 135251014
4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59292038
(8S)-N-[1-(4-cyanophenyl)-1-hydroxypropan-2-yl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 155173207
5-methyl-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
CID 136513090
4-[[1-(5-cyano-2-pyridinyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 15953526
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
6-[(3R)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67278487
4-(3-ethyl-3-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 139004861

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile (CID 142402868) is 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile is C[C@@]12CN(c3ccc(C#N)cn3)CC1CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile?
The InChIKey is LRMDVGBSUWVMSG-YQYDADCPSA-N. The full InChI is InChI=1S/C20H21N7/c1-20-11-26(19-16-4-6-22-18(16)24-13-25-19)7-5-15(20)10-27(12-20)17-3-2-14(8-21)9-23-17/h2-4,6,9,13,15H,5,7,10-12H2,1H3,(H,22,24,25)/t15?,20-/m1/s1.
What are the key properties of 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile?
6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile has a molecular weight of 359.44 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS)-3a-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 142402868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).