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

C26H27FN6O3S — CID 155525999

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

N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(furan-3-yl)thiophene-2-carboxamide (PubChem CID 155525999) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(furan-3-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(furan-3-yl)thiophene-2-carboxamide
• PubChem CID: 155525999
• Molecular Formula: C26H27FN6O3S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.18
• IUPAC Name: N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(furan-3-yl)thiophene-2-carboxamide
• SMILES: COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccoc2)s1
• InChI: InChI=1S/C26H27FN6O3S/c1-15-12-33(13-16(2)29-15)26-28-11-19(27)24(32-26)30-18-4-5-20(21(10-18)35-3)31-25(34)23-7-6-22(37-23)17-8-9-36-14-17/h4-11,14-16,29H,12-13H2,1-3H3,(H,31,34)(H,28,30,32)/t15-,16+
• InChIKey: QAGQPRAGTMJWLG-IYBDPMFKSA-N
• XLogP: 5.13
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(furan-3-yl)thiophene-2-carboxamide (CID 155525999) is N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(furan-3-yl)thiophene-2-carboxamide.

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

The canonical SMILES for N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(furan-3-yl)thiophene-2-carboxamide is COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(-c2ccoc2)s1.

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

The InChIKey is QAGQPRAGTMJWLG-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-15-12-33(13-16(2)29-15)26-28-11-19(27)24(32-26)30-18-4-5-20(21(10-18)35-3)31-25(34)23-7-6-22(37-23)17-8-9-36-14-17/h4-11,14-16,29H,12-13H2,1-3H3,(H,31,34)(H,28,30,32)/t15-,16+.

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

N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(furan-3-yl)thiophene-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoropyrimidin-4-yl]amino]-2-methoxyphenyl]-5-(furan-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 155525999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).