5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide

C29H39ClN6O2 — CID 90469471

About 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide

5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide (PubChem CID 90469471) has the molecular formula C29H39ClN6O2 and a molecular weight of 539.12 g/mol. Its IUPAC name is 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide
• PubChem CID: 90469471
• Molecular Formula: C29H39ClN6O2
• Molecular Weight: 539.12 g/mol
• Exact Mass: 538.28
• IUPAC Name: 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide
• SMILES: CCN(c1cc(Cl)cc(C(=O)NCc2c(OC)n[nH]c2C)c1C)C1CCC(N(C)Cc2cccnc2)CC1
• InChI: InChI=1S/C29H39ClN6O2/c1-6-36(24-11-9-23(10-12-24)35(4)18-21-8-7-13-31-16-21)27-15-22(30)14-25(19(27)2)28(37)32-17-26-20(3)33-34-29(26)38-5/h7-8,13-16,23-24H,6,9-12,17-18H2,1-5H3,(H,32,37)(H,33,34)
• InChIKey: FSTITKJLNVTKAJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.12
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide?

The IUPAC name of 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide (CID 90469471) is 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide.

What is the SMILES notation for 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide?

The canonical SMILES for 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide is CCN(c1cc(Cl)cc(C(=O)NCc2c(OC)n[nH]c2C)c1C)C1CCC(N(C)Cc2cccnc2)CC1.

What is the InChIKey of 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide?

The InChIKey is FSTITKJLNVTKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN6O2/c1-6-36(24-11-9-23(10-12-24)35(4)18-21-8-7-13-31-16-21)27-15-22(30)14-25(19(27)2)28(37)32-17-26-20(3)33-34-29(26)38-5/h7-8,13-16,23-24H,6,9-12,17-18H2,1-5H3,(H,32,37)(H,33,34).

What are the key properties of 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide?

5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide has a molecular weight of 539.12 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-[ethyl-[4-[methyl(pyridin-3-ylmethyl)amino]cyclohexyl]amino]-N-[(3-methoxy-5-methyl-1H-pyrazol-4-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 90469471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).