3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide

C27H33FN6O3S — CID 172540473

About 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 172540473) has the molecular formula C27H33FN6O3S and a molecular weight of 540.67 g/mol. Its IUPAC name is 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 172540473
• Molecular Formula: C27H33FN6O3S
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.23
• IUPAC Name: 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: COC1(COC2CN(c3ccc4c(n3)CCC(NC(=O)c3sc5nc(C)c(F)cc5c3N)C4)CC2N)CC1
• InChI: InChI=1S/C27H33FN6O3S/c1-14-18(28)10-17-23(30)24(38-26(17)31-14)25(35)32-16-4-5-20-15(9-16)3-6-22(33-20)34-11-19(29)21(12-34)37-13-27(36-2)7-8-27/h3,6,10,16,19,21H,4-5,7-9,11-13,29-30H2,1-2H3,(H,32,35)
• InChIKey: QSQDZQQAMJLZSS-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 128.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 172540473) is 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is COC1(COC2CN(c3ccc4c(n3)CCC(NC(=O)c3sc5nc(C)c(F)cc5c3N)C4)CC2N)CC1.

What is the InChIKey of 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is QSQDZQQAMJLZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3S/c1-14-18(28)10-17-23(30)24(38-26(17)31-14)25(35)32-16-4-5-20-15(9-16)3-6-22(33-20)34-11-19(29)21(12-34)37-13-27(36-2)7-8-27/h3,6,10,16,19,21H,4-5,7-9,11-13,29-30H2,1-2H3,(H,32,35).

What are the key properties of 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-[3-amino-4-[(1-methoxycyclopropyl)methoxy]pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinolin-6-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 172540473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).