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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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