5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide

C28H39ClN4O3 — CID 142769773

About 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide

5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide (PubChem CID 142769773) has the molecular formula C28H39ClN4O3 and a molecular weight of 515.10 g/mol. Its IUPAC name is 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide
• PubChem CID: 142769773
• Molecular Formula: C28H39ClN4O3
• Molecular Weight: 515.10 g/mol
• Exact Mass: 514.27
• IUPAC Name: 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide
• SMILES: CCC1(Nc2cc(Cl)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CCC(N[C@@H]2CO[C@@H]2C)CC1
• InChI: InChI=1S/C28H39ClN4O3/c1-6-28(9-7-21(8-10-28)32-25-15-36-19(25)5)33-24-13-20(29)12-22(18(24)4)26(34)30-14-23-16(2)11-17(3)31-27(23)35/h11-13,19,21,25,32-33H,6-10,14-15H2,1-5H3,(H,30,34)(H,31,35)/t19-,21?,25-,28?/m1/s1
• InChIKey: JUIWDDHCFXAYDI-PKOXTNOHSA-N
• XLogP: 4.76
• TPSA: 95.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.10
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide?

The IUPAC name of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide (CID 142769773) is 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide.

What is the SMILES notation for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide?

The canonical SMILES for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide is CCC1(Nc2cc(Cl)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CCC(N[C@@H]2CO[C@@H]2C)CC1.

What is the InChIKey of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide?

The InChIKey is JUIWDDHCFXAYDI-PKOXTNOHSA-N. The full InChI is InChI=1S/C28H39ClN4O3/c1-6-28(9-7-21(8-10-28)32-25-15-36-19(25)5)33-24-13-20(29)12-22(18(24)4)26(34)30-14-23-16(2)11-17(3)31-27(23)35/h11-13,19,21,25,32-33H,6-10,14-15H2,1-5H3,(H,30,34)(H,31,35)/t19-,21?,25-,28?/m1/s1.

What are the key properties of 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide?

5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide has a molecular weight of 515.10 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-ethyl-4-[[(2R,3R)-2-methyloxetan-3-yl]amino]cyclohexyl]amino]-2-methylbenzamide is sourced from PubChem (CID 142769773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).