3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide

C29H34ClFN6O3 — CID 137376793

About 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide

3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide (PubChem CID 137376793) has the molecular formula C29H34ClFN6O3 and a molecular weight of 569.08 g/mol. Its IUPAC name is 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide
• PubChem CID: 137376793
• Molecular Formula: C29H34ClFN6O3
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.24
• IUPAC Name: 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide
• SMILES: COc1cc(Cl)cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1
• InChI: InChI=1S/C29H34ClFN6O3/c1-18-16-37(17-19(2)35(18)3)27-13-25(31)24(21-14-32-29(33-15-21)36-5-7-40-8-6-36)12-26(27)34-28(38)20-9-22(30)11-23(10-20)39-4/h9-15,18-19H,5-8,16-17H2,1-4H3,(H,34,38)/t18-,19+
• InChIKey: PUAAPKUZSJEOAK-KDURUIRLSA-N
• XLogP: 4.56
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide?

The IUPAC name of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide (CID 137376793) is 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide.

What is the SMILES notation for 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide?

The canonical SMILES for 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide is COc1cc(Cl)cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1.

What is the InChIKey of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide?

The InChIKey is PUAAPKUZSJEOAK-KDURUIRLSA-N. The full InChI is InChI=1S/C29H34ClFN6O3/c1-18-16-37(17-19(2)35(18)3)27-13-25(31)24(21-14-32-29(33-15-21)36-5-7-40-8-6-36)12-26(27)34-28(38)20-9-22(30)11-23(10-20)39-4/h9-15,18-19H,5-8,16-17H2,1-4H3,(H,34,38)/t18-,19+.

What are the key properties of 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide?

3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide has a molecular weight of 569.08 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-5-methoxybenzamide is sourced from PubChem (CID 137376793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).