4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide

C25H29N5O2 — CID 71523042

IUPAC4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide
SMILESCOc1ccc(-c2cccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)ccc3C(N)=O)n2)cc1
InChIInChI=1S/C25H29N5O2/c1-32-18-12-9-16(10-13-18)21-7-4-8-24(29-21)30-23-15-17(11-14-19(23)25(27)31)28-22-6-3-2-5-20(22)26/h4,7-15,20,22,28H,2-3,5-6,26H2,1H3,(H2,27,31)(H,29,30)/t20-,22+/m0/s1
InChIKeyBKNYZFFOWONCHA-RBBKRZOGSA-N
MW431.54 g/mol
LogP4.28
Rot. Bonds7

About 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide

4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide (PubChem CID 71523042) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide
PubChem CID71523042
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide
SMILESCOc1ccc(-c2cccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)ccc3C(N)=O)n2)cc1
InChIInChI=1S/C25H29N5O2/c1-32-18-12-9-16(10-13-18)21-7-4-8-24(29-21)30-23-15-17(11-14-19(23)25(27)31)28-22-6-3-2-5-20(22)26/h4,7-15,20,22,28H,2-3,5-6,26H2,1H3,(H2,27,31)(H,29,30)/t20-,22+/m0/s1
InChIKeyBKNYZFFOWONCHA-RBBKRZOGSA-N
XLogP4.28
TPSA115.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide 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 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide?
The IUPAC name of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide (CID 71523042) is 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide is COc1ccc(-c2cccc(Nc3cc(N[C@@H]4CCCC[C@@H]4N)ccc3C(N)=O)n2)cc1.
What is the InChIKey of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide?
The InChIKey is BKNYZFFOWONCHA-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-32-18-12-9-16(10-13-18)21-7-4-8-24(29-21)30-23-15-17(11-14-19(23)25(27)31)28-22-6-3-2-5-20(22)26/h4,7-15,20,22,28H,2-3,5-6,26H2,1H3,(H2,27,31)(H,29,30)/t20-,22+/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide?
4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide has a molecular weight of 431.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-aminocyclohexyl]amino]-2-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 71523042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).