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

C20H27N5O — CID 71523126

IUPAC4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide
SMILESCc1cc(C)nc(Nc2cc(N[C@H]3CCCC[C@H]3N)ccc2C(N)=O)c1
InChIInChI=1S/C20H27N5O/c1-12-9-13(2)23-19(10-12)25-18-11-14(7-8-15(18)20(22)26)24-17-6-4-3-5-16(17)21/h7-11,16-17,24H,3-6,21H2,1-2H3,(H2,22,26)(H,23,25)/t16-,17+/m1/s1
InChIKeyFHLLUBJCTSMNCQ-SJORKVTESA-N
MW353.47 g/mol
LogP3.22
Rot. Bonds5

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

4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide (PubChem CID 71523126) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide.

Molecular Properties

Compound Name4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide
PubChem CID71523126
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide
SMILESCc1cc(C)nc(Nc2cc(N[C@H]3CCCC[C@H]3N)ccc2C(N)=O)c1
InChIInChI=1S/C20H27N5O/c1-12-9-13(2)23-19(10-12)25-18-11-14(7-8-15(18)20(22)26)24-17-6-4-3-5-16(17)21/h7-11,16-17,24H,3-6,21H2,1-2H3,(H2,22,26)(H,23,25)/t16-,17+/m1/s1
InChIKeyFHLLUBJCTSMNCQ-SJORKVTESA-N
XLogP3.22
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide?
The IUPAC name of 4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide (CID 71523126) is 4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide.
What is the SMILES notation for 4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide?
The canonical SMILES for 4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide is Cc1cc(C)nc(Nc2cc(N[C@H]3CCCC[C@H]3N)ccc2C(N)=O)c1.
What is the InChIKey of 4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide?
The InChIKey is FHLLUBJCTSMNCQ-SJORKVTESA-N. The full InChI is InChI=1S/C20H27N5O/c1-12-9-13(2)23-19(10-12)25-18-11-14(7-8-15(18)20(22)26)24-17-6-4-3-5-16(17)21/h7-11,16-17,24H,3-6,21H2,1-2H3,(H2,22,26)(H,23,25)/t16-,17+/m1/s1.
What are the key properties of 4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide?
4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide has a molecular weight of 353.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-aminocyclohexyl]amino]-2-[(4,6-dimethyl-2-pyridinyl)amino]benzamide is sourced from PubChem (CID 71523126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).