N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide

C28H23N7OS — CID 137379397

About N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide

N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 137379397) has the molecular formula C28H23N7OS and a molecular weight of 505.61 g/mol. Its IUPAC name is N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 137379397
• Molecular Formula: C28H23N7OS
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.17
• IUPAC Name: N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide
• SMILES: O=C(NC1CCC1)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1
• InChI: InChI=1S/C28H23N7OS/c36-28(32-20-2-1-3-20)24-12-17-4-5-18(13-23(17)33-24)26-34-22-10-11-37-25(22)27(35-26)31-21-8-6-16(7-9-21)19-14-29-30-15-19/h4-15,20,33H,1-3H2,(H,29,30)(H,32,36)(H,31,34,35)
• InChIKey: IFJYHSKTOJVFED-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 137379397) is N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is O=C(NC1CCC1)c1cc2ccc(-c3nc(Nc4ccc(-c5cn[nH]c5)cc4)c4sccc4n3)cc2[nH]1.

What is the InChIKey of N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?

The InChIKey is IFJYHSKTOJVFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7OS/c36-28(32-20-2-1-3-20)24-12-17-4-5-18(13-23(17)33-24)26-34-22-10-11-37-25(22)27(35-26)31-21-8-6-16(7-9-21)19-14-29-30-15-19/h4-15,20,33H,1-3H2,(H,29,30)(H,32,36)(H,31,34,35).

What are the key properties of N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide?

N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 505.61 g/mol, XLogP of 6.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]thieno[3,2-d]pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137379397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).