3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C27H35FN6O3S — CID 172540040

IUPAC3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOCC(C)OC1CN(c2nc3c(cc2F)CC(NC(=O)c2sc4nc(C)cc(C)c4c2N)CC3)CC1N
InChIInChI=1S/C27H35FN6O3S/c1-13-7-14(2)31-27-22(13)23(30)24(38-27)26(35)32-17-5-6-20-16(8-17)9-18(28)25(33-20)34-10-19(29)21(11-34)37-15(3)12-36-4/h7,9,15,17,19,21H,5-6,8,10-12,29-30H2,1-4H3,(H,32,35)
InChIKeyLYUIHEUDCYNWDH-UHFFFAOYSA-N
MW542.68 g/mol
LogP2.88
Rot. Bonds7

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

3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 172540040) has the molecular formula C27H35FN6O3S and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID172540040
Molecular FormulaC27H35FN6O3S
Molecular Weight542.68 g/mol
Exact Mass542.25
IUPAC Name3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOCC(C)OC1CN(c2nc3c(cc2F)CC(NC(=O)c2sc4nc(C)cc(C)c4c2N)CC3)CC1N
InChIInChI=1S/C27H35FN6O3S/c1-13-7-14(2)31-27-22(13)23(30)24(38-27)26(35)32-17-5-6-20-16(8-17)9-18(28)25(33-20)34-10-19(29)21(11-34)37-15(3)12-36-4/h7,9,15,17,19,21H,5-6,8,10-12,29-30H2,1-4H3,(H,32,35)
InChIKeyLYUIHEUDCYNWDH-UHFFFAOYSA-N
XLogP2.88
TPSA128.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 172540040) is 3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is COCC(C)OC1CN(c2nc3c(cc2F)CC(NC(=O)c2sc4nc(C)cc(C)c4c2N)CC3)CC1N.
What is the InChIKey of 3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is LYUIHEUDCYNWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3S/c1-13-7-14(2)31-27-22(13)23(30)24(38-27)26(35)32-17-5-6-20-16(8-17)9-18(28)25(33-20)34-10-19(29)21(11-34)37-15(3)12-36-4/h7,9,15,17,19,21H,5-6,8,10-12,29-30H2,1-4H3,(H,32,35).
What are the key properties of 3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[3-amino-4-(1-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 2.88, 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-methoxypropan-2-yloxy)pyrrolidin-1-yl]-3-fluoro-5,6,7,8-tetrahydroquinolin-6-yl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 172540040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).