N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide

C36H37F2N7O3 — CID 166550497

About N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide

N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide (PubChem CID 166550497) has the molecular formula C36H37F2N7O3 and a molecular weight of 653.73 g/mol. Its IUPAC name is N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide
• PubChem CID: 166550497
• Molecular Formula: C36H37F2N7O3
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.29
• IUPAC Name: N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CCN(C)C[C@H](NC(=O)C(=C)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C36H37F2N7O3/c1-4-23-8-5-9-24-16-26(46)17-27(29(23)24)31-30(38)32-28(18-39-31)33(44-15-14-43(3)19-25(20-44)40-34(47)22(2)37)42-35(41-32)48-21-36-10-6-12-45(36)13-7-11-36/h1,5,8-9,16-18,25,46H,2,6-7,10-15,19-21H2,3H3,(H,40,47)/t25-/m0/s1
• InChIKey: KVRBJAUSRDLBBM-VWLOTQADSA-N
• XLogP: 4.40
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide (CID 166550497) is N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CCN(C)C[C@H](NC(=O)C(=C)F)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide?

The InChIKey is KVRBJAUSRDLBBM-VWLOTQADSA-N. The full InChI is InChI=1S/C36H37F2N7O3/c1-4-23-8-5-9-24-16-26(46)17-27(29(23)24)31-30(38)32-28(18-39-31)33(44-15-14-43(3)19-25(20-44)40-34(47)22(2)37)42-35(41-32)48-21-36-10-6-12-45(36)13-7-11-36/h1,5,8-9,16-18,25,46H,2,6-7,10-15,19-21H2,3H3,(H,40,47)/t25-/m0/s1.

What are the key properties of N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide?

N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide has a molecular weight of 653.73 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-1-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methyl-1,4-diazepan-6-yl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 166550497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).