5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

C25H30F3N7O2S — CID 172540434

About 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 172540434) has the molecular formula C25H30F3N7O2S and a molecular weight of 549.62 g/mol. Its IUPAC name is 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 172540434
• Molecular Formula: C25H30F3N7O2S
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.21
• IUPAC Name: 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: COCC(F)(F)C1CN(c2nc3c(cc2F)CC(NC(=O)c2sc4nc(C)nc(C)c4c2N)CC3)CC1N
• InChI: InChI=1S/C25H30F3N7O2S/c1-11-19-20(30)21(38-24(19)32-12(2)31-11)23(36)33-14-4-5-18-13(6-14)7-16(26)22(34-18)35-8-15(17(29)9-35)25(27,28)10-37-3/h7,14-15,17H,4-6,8-10,29-30H2,1-3H3,(H,33,36)
• InChIKey: AQHZLIJOESGXKR-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 132.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide (CID 172540434) is 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is COCC(F)(F)C1CN(c2nc3c(cc2F)CC(NC(=O)c2sc4nc(C)nc(C)c4c2N)CC3)CC1N.

What is the InChIKey of 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is AQHZLIJOESGXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2S/c1-11-19-20(30)21(38-24(19)32-12(2)31-11)23(36)33-14-4-5-18-13(6-14)7-16(26)22(34-18)35-8-15(17(29)9-35)25(27,28)10-37-3/h7,14-15,17H,4-6,8-10,29-30H2,1-3H3,(H,33,36).

What are the key properties of 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide?

5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 549.62 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-[3-amino-4-(1,1-difluoro-2-methoxyethyl)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-2,4-dimethylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 172540434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).