4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C27H23ClF2N6OS — CID 57434059

About 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57434059) has the molecular formula C27H23ClF2N6OS and a molecular weight of 553.04 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 57434059
• Molecular Formula: C27H23ClF2N6OS
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.13
• IUPAC Name: 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: O=C(NC1CCN(Cc2c[nH]c3ccc(F)cc23)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
• InChI: InChI=1S/C27H23ClF2N6OS/c28-21-10-18(2-3-22(21)30)34-25-20-11-24(38-27(20)33-14-32-25)26(37)35-17-5-7-36(8-6-17)13-15-12-31-23-4-1-16(29)9-19(15)23/h1-4,9-12,14,17,31H,5-8,13H2,(H,35,37)(H,32,33,34)
• InChIKey: JOISXRQAOFEWGO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57434059) is 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is O=C(NC1CCN(Cc2c[nH]c3ccc(F)cc23)CC1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1.

What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is JOISXRQAOFEWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N6OS/c28-21-10-18(2-3-22(21)30)34-25-20-11-24(38-27(20)33-14-32-25)26(37)35-17-5-7-36(8-6-17)13-15-12-31-23-4-1-16(29)9-19(15)23/h1-4,9-12,14,17,31H,5-8,13H2,(H,35,37)(H,32,33,34).

What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?

4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 553.04 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57434059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).