(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C20H19N7O — CID 118969301

IUPAC(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccncn2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C20H19N7O/c1-13-10-14(4-8-22-13)16-2-3-17-19(24-16)27(15-6-9-26(17)11-15)20(28)25-18-5-7-21-12-23-18/h2-5,7-8,10,12,15H,6,9,11H2,1H3,(H,21,23,25,28)/t15-/m0/s1
InChIKeyTVMMZOSPBBFPJD-HNNXBMFYSA-N
MW373.42 g/mol
LogP2.87
Rot. Bonds2

About (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118969301) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118969301
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccncn2)[C@H]2CCN3C2)ccn1
InChIInChI=1S/C20H19N7O/c1-13-10-14(4-8-22-13)16-2-3-17-19(24-16)27(15-6-9-26(17)11-15)20(28)25-18-5-7-21-12-23-18/h2-5,7-8,10,12,15H,6,9,11H2,1H3,(H,21,23,25,28)/t15-/m0/s1
InChIKeyTVMMZOSPBBFPJD-HNNXBMFYSA-N
XLogP2.87
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118969301) is (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccncn2)[C@H]2CCN3C2)ccn1.
What is the InChIKey of (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is TVMMZOSPBBFPJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N7O/c1-13-10-14(4-8-22-13)16-2-3-17-19(24-16)27(15-6-9-26(17)11-15)20(28)25-18-5-7-21-12-23-18/h2-5,7-8,10,12,15H,6,9,11H2,1H3,(H,21,23,25,28)/t15-/m0/s1.
What are the key properties of (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 373.42 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-methyl-4-pyridinyl)-N-pyrimidin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118969301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).