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

C23H20N6O2 — CID 139468533

IUPAC(1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESC=C1Oc2cc(-c3cc4cc(NC(=O)[C@H]5CC5C#N)ncc4c(N)n3)c(C)cc2N1C
InChIInChI=1S/C23H20N6O2/c1-11-4-19-20(31-12(2)29(19)3)8-15(11)18-6-13-7-21(26-10-17(13)22(25)27-18)28-23(30)16-5-14(16)9-24/h4,6-8,10,14,16H,2,5H2,1,3H3,(H2,25,27)(H,26,28,30)/t14?,16-/m0/s1
InChIKeyRRHYRRNMOPBBSQ-WMCAAGNKSA-N
MW412.45 g/mol
LogP3.59
Rot. Bonds3

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

(1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 139468533) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
PubChem CID139468533
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name(1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide
SMILESC=C1Oc2cc(-c3cc4cc(NC(=O)[C@H]5CC5C#N)ncc4c(N)n3)c(C)cc2N1C
InChIInChI=1S/C23H20N6O2/c1-11-4-19-20(31-12(2)29(19)3)8-15(11)18-6-13-7-21(26-10-17(13)22(25)27-18)28-23(30)16-5-14(16)9-24/h4,6-8,10,14,16H,2,5H2,1,3H3,(H2,25,27)(H,26,28,30)/t14?,16-/m0/s1
InChIKeyRRHYRRNMOPBBSQ-WMCAAGNKSA-N
XLogP3.59
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-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 (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 139468533) is (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is C=C1Oc2cc(-c3cc4cc(NC(=O)[C@H]5CC5C#N)ncc4c(N)n3)c(C)cc2N1C.
What is the InChIKey of (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is RRHYRRNMOPBBSQ-WMCAAGNKSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-11-4-19-20(31-12(2)29(19)3)8-15(11)18-6-13-7-21(26-10-17(13)22(25)27-18)28-23(30)16-5-14(16)9-24/h4,6-8,10,14,16H,2,5H2,1,3H3,(H2,25,27)(H,26,28,30)/t14?,16-/m0/s1.
What are the key properties of (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide?
(1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[8-amino-6-(3,5-dimethyl-2-methylidene-1,3-benzoxazol-6-yl)-2,7-naphthyridin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 139468533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).