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

C28H29FN6O2S — CID 155528623

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

N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-phenylthiophene-2-carboxamide (PubChem CID 155528623) has the molecular formula C28H29FN6O2S and a molecular weight of 532.65 g/mol. Its IUPAC name is N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-phenylthiophene-2-carboxamide
• PubChem CID: 155528623
• Molecular Formula: C28H29FN6O2S
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-phenylthiophene-2-carboxamide
• SMILES: COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C28H29FN6O2S/c1-17-15-35(16-18(2)31-17)28-30-14-21(29)26(34-28)32-20-9-10-22(23(13-20)37-3)33-27(36)25-12-11-24(38-25)19-7-5-4-6-8-19/h4-14,17-18,31H,15-16H2,1-3H3,(H,33,36)(H,30,32,34)/t17-,18+
• InChIKey: FATUPZVCGKFPAN-HDICACEKSA-N
• XLogP: 5.54
• TPSA: 91.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	5.54
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-phenylthiophene-2-carboxamide?

The IUPAC name of N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-phenylthiophene-2-carboxamide (CID 155528623) is N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-phenylthiophene-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-phenylthiophene-2-carboxamide?

The canonical SMILES for N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-phenylthiophene-2-carboxamide is COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccccc2)s1.

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

The InChIKey is FATUPZVCGKFPAN-HDICACEKSA-N. The full InChI is InChI=1S/C28H29FN6O2S/c1-17-15-35(16-18(2)31-17)28-30-14-21(29)26(34-28)32-20-9-10-22(23(13-20)37-3)33-27(36)25-12-11-24(38-25)19-7-5-4-6-8-19/h4-14,17-18,31H,15-16H2,1-3H3,(H,33,36)(H,30,32,34)/t17-,18+.

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

N-[4-[[2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-phenylthiophene-2-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 5.54, 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-phenylthiophene-2-carboxamide is sourced from PubChem (CID 155528623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).