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

C20H22N8 — CID 155323621

IUPAC5-[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
SMILESCC12CN(c3cnc(C#N)cn3)CCC1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C20H22N8/c1-20-11-27(17-10-23-15(8-21)9-24-17)6-3-14(20)4-7-28(12-20)19-16-2-5-22-18(16)25-13-26-19/h2,5,9-10,13-14H,3-4,6-7,11-12H2,1H3,(H,22,25,26)
InChIKeyWCMRANDACFJKSR-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.36
Rot. Bonds2

About 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

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 (PubChem CID 155323621) has the molecular formula C20H22N8 and a molecular weight of 374.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID155323621
Molecular FormulaC20H22N8
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name5-[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
SMILESCC12CN(c3cnc(C#N)cn3)CCC1CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C20H22N8/c1-20-11-27(17-10-23-15(8-21)9-24-17)6-3-14(20)4-7-28(12-20)19-16-2-5-22-18(16)25-13-26-19/h2,5,9-10,13-14H,3-4,6-7,11-12H2,1H3,(H,22,25,26)
InChIKeyWCMRANDACFJKSR-UHFFFAOYSA-N
XLogP2.36
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
6-[[3,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-methylamino]pyridine-3-carbonitrile
CID 123615195
5-methyl-5-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]imidazolidine-2,4-dione
CID 136513090
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
ethane;5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxylic acid
CID 142408683
(4aR,8aS)-8a-ethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4,4a,5,6,8-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 135242363
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-[4-(2,5-dimethylpyrrol-1-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 146084212
4-(3-ethyl-3-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 139004861
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CN(c3cnc(C#N)cn3)CCC1CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 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?
The InChIKey is WCMRANDACFJKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8/c1-20-11-27(17-10-23-15(8-21)9-24-17)6-3-14(20)4-7-28(12-20)19-16-2-5-22-18(16)25-13-26-19/h2,5,9-10,13-14H,3-4,6-7,11-12H2,1H3,(H,22,25,26).
What are the key properties of 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?
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 has a molecular weight of 374.45 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155323621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).