(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

C21H16N6O3 — CID 139469023

IUPAC(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc2[nH]c(=O)oc2cc1-c1cc2cc(NC(=O)C3C[C@@H]3C#N)ncc2c(N)n1
InChIInChI=1S/C21H16N6O3/c1-9-2-16-17(30-21(29)26-16)6-12(9)15-4-10-5-18(24-8-14(10)19(23)25-15)27-20(28)13-3-11(13)7-22/h2,4-6,8,11,13H,3H2,1H3,(H2,23,25)(H,26,29)(H,24,27,28)/t11-,13?/m1/s1
InChIKeyNEUIDHYIBOCHLQ-JTDNENJMSA-N
MW400.40 g/mol
LogP2.72
Rot. Bonds3

About (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide

(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 139469023) has the molecular formula C21H16N6O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID139469023
Molecular FormulaC21H16N6O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESCc1cc2[nH]c(=O)oc2cc1-c1cc2cc(NC(=O)C3C[C@@H]3C#N)ncc2c(N)n1
InChIInChI=1S/C21H16N6O3/c1-9-2-16-17(30-21(29)26-16)6-12(9)15-4-10-5-18(24-8-14(10)19(23)25-15)27-20(28)13-3-11(13)7-22/h2,4-6,8,11,13H,3H2,1H3,(H2,23,25)(H,26,29)(H,24,27,28)/t11-,13?/m1/s1
InChIKeyNEUIDHYIBOCHLQ-JTDNENJMSA-N
XLogP2.72
TPSA150.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 139469023) is (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1cc2[nH]c(=O)oc2cc1-c1cc2cc(NC(=O)C3C[C@@H]3C#N)ncc2c(N)n1.
What is the InChIKey of (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is NEUIDHYIBOCHLQ-JTDNENJMSA-N. The full InChI is InChI=1S/C21H16N6O3/c1-9-2-16-17(30-21(29)26-16)6-12(9)15-4-10-5-18(24-8-14(10)19(23)25-15)27-20(28)13-3-11(13)7-22/h2,4-6,8,11,13H,3H2,1H3,(H2,23,25)(H,26,29)(H,24,27,28)/t11-,13?/m1/s1.
What are the key properties of (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
(2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[8-amino-6-(5-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 139469023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).