(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

C18H17N7O3 — CID 121352681

IUPAC(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCc1c[nH]c2nc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)ncc12
InChIInChI=1S/C18H17N7O3/c1-9-6-19-14-11(9)7-20-17(22-14)23-18(28)25-10-4-5-24(8-10)13-3-2-12(16(26)27)21-15(13)25/h2-3,6-7,10H,4-5,8H2,1H3,(H,26,27)(H2,19,20,22,23,28)/t10-/m0/s1
InChIKeyHBOSWIBUUYSYKH-JTQLQIEISA-N
MW379.38 g/mol
LogP1.99
Rot. Bonds2

About (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid

(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (PubChem CID 121352681) has the molecular formula C18H17N7O3 and a molecular weight of 379.38 g/mol. Its IUPAC name is (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.

Molecular Properties

Compound Name(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
PubChem CID121352681
Molecular FormulaC18H17N7O3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
SMILESCc1c[nH]c2nc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)ncc12
InChIInChI=1S/C18H17N7O3/c1-9-6-19-14-11(9)7-20-17(22-14)23-18(28)25-10-4-5-24(8-10)13-3-2-12(16(26)27)21-15(13)25/h2-3,6-7,10H,4-5,8H2,1H3,(H,26,27)(H2,19,20,22,23,28)/t10-/m0/s1
InChIKeyHBOSWIBUUYSYKH-JTQLQIEISA-N
XLogP1.99
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid with MolForge

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Related Compounds

(9S)-8-[[4-(2-methyl-1,3-oxazol-5-yl)pyrimidin-2-yl]carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 121352682
methyl (9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate;(9S)-8-(5H-pyrrolo[3,2-d]pyrimidin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 160523297
(9S)-N-(7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 158077813
8-[(1-methyl-4-oxo-3-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 145084377
8-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 121358083
methyl 8-[(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylate
CID 121357822
5-acetyl-N-(4-bromo-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121357981
1-amino-2-methylpropan-2-ol;(9S)-5-(4-hydroxy-4-methylpentanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyridin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane
CID 159788328
cyclopropylmethanamine;(9S)-5-(3-cyclopropylpropanoyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-(pyrazin-2-ylcarbamoyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid
CID 161486597
(9S)-5-(4,4-difluorobutanoyl)-N-(5-fluoro-2-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;2,2-difluoroethanamine;(9S)-8-[(5-fluoro-2-pyridinyl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid;sulfane
CID 161009381
8-N-(5-fluoro-3-methyl-2-pyridinyl)-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
CID 140824620
(9S)-5-acetyl-N-(1-methyl-2-oxo-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121356378

Frequently Asked Questions

What is the IUPAC name of (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The IUPAC name of (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid (CID 121352681) is (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid.
What is the SMILES notation for (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The canonical SMILES for (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is Cc1c[nH]c2nc(NC(=O)N3c4nc(C(=O)O)ccc4N4CC[C@H]3C4)ncc12.
What is the InChIKey of (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
The InChIKey is HBOSWIBUUYSYKH-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17N7O3/c1-9-6-19-14-11(9)7-20-17(22-14)23-18(28)25-10-4-5-24(8-10)13-3-2-12(16(26)27)21-15(13)25/h2-3,6-7,10H,4-5,8H2,1H3,(H,26,27)(H2,19,20,22,23,28)/t10-/m0/s1.
What are the key properties of (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid?
(9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-8-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)carbamoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5-carboxylic acid is sourced from PubChem (CID 121352681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).