4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

C30H31F4N7O2S — CID 130182556

About 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide

4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 130182556) has the molecular formula C30H31F4N7O2S and a molecular weight of 629.68 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 130182556
• Molecular Formula: C30H31F4N7O2S
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.22
• IUPAC Name: 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: CN1CCCN(c2cc(C(=O)Nc3ccc(F)c(NC(=O)c4csc5c4NCN=C5NC4CC4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C30H31F4N7O2S/c1-40-7-2-8-41(10-9-40)21-12-17(11-18(13-21)30(32,33)34)28(42)38-20-5-6-23(31)24(14-20)39-29(43)22-15-44-26-25(22)35-16-36-27(26)37-19-3-4-19/h5-6,11-15,19,35H,2-4,7-10,16H2,1H3,(H,36,37)(H,38,42)(H,39,43)
• InChIKey: ISJSPIZLINLUEO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 101.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide (CID 130182556) is 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide is CN1CCCN(c2cc(C(=O)Nc3ccc(F)c(NC(=O)c4csc5c4NCN=C5NC4CC4)c3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is ISJSPIZLINLUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N7O2S/c1-40-7-2-8-41(10-9-40)21-12-17(11-18(13-21)30(32,33)34)28(42)38-20-5-6-23(31)24(14-20)39-29(43)22-15-44-26-25(22)35-16-36-27(26)37-19-3-4-19/h5-6,11-15,19,35H,2-4,7-10,16H2,1H3,(H,36,37)(H,38,42)(H,39,43).

What are the key properties of 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide?

4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 629.68 g/mol, XLogP of 5.43, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-N-[2-fluoro-5-[[3-(4-methyl-1,4-diazepan-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-dihydrothieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 130182556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).