N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide

C29H31FN6O2S — CID 155550965

About N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide

N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide (PubChem CID 155550965) has the molecular formula C29H31FN6O2S and a molecular weight of 546.67 g/mol. Its IUPAC name is N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide
• PubChem CID: 155550965
• Molecular Formula: C29H31FN6O2S
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.22
• IUPAC Name: N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide
• SMILES: COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2C)s1
• InChI: InChI=1S/C29H31FN6O2S/c1-17-7-5-6-8-21(17)25-11-12-26(39-25)28(37)34-23-10-9-20(13-24(23)38-4)33-27-22(30)14-31-29(35-27)36-15-18(2)32-19(3)16-36/h5-14,18-19,32H,15-16H2,1-4H3,(H,34,37)(H,31,33,35)/t18-,19+
• InChIKey: NGMZWDSRIMNTJY-KDURUIRLSA-N
• XLogP: 5.84
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide?

The IUPAC name of N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide (CID 155550965) is N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide?

The canonical SMILES for N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide is COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2C)s1.

What is the InChIKey of N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide?

The InChIKey is NGMZWDSRIMNTJY-KDURUIRLSA-N. The full InChI is InChI=1S/C29H31FN6O2S/c1-17-7-5-6-8-21(17)25-11-12-26(39-25)28(37)34-23-10-9-20(13-24(23)38-4)33-27-22(30)14-31-29(35-27)36-15-18(2)32-19(3)16-36/h5-14,18-19,32H,15-16H2,1-4H3,(H,34,37)(H,31,33,35)/t18-,19+.

What are the key properties of N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide?

N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide has a molecular weight of 546.67 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(2-methylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 155550965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).