N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide

C33H34F3N7O3S — CID 176727369

About N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide

N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide (PubChem CID 176727369) has the molecular formula C33H34F3N7O3S and a molecular weight of 665.74 g/mol. Its IUPAC name is N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide
• PubChem CID: 176727369
• Molecular Formula: C33H34F3N7O3S
• Molecular Weight: 665.74 g/mol
• Exact Mass: 665.24
• IUPAC Name: N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide
• SMILES: C#Cc1c(F)ccc2cc(NS(C)(=O)=O)cc(-c3ncc4c(N5CCCCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H34F3N7O3S/c1-3-23-26(35)9-8-20-14-22(41-47(2,44)45)15-24(27(20)23)29-28(36)30-25(17-37-29)31(43-13-6-4-5-11-38-43)40-32(39-30)46-19-33-10-7-12-42(33)18-21(34)16-33/h1,8-9,14-15,17,21,38,41H,4-7,10-13,16,18-19H2,2H3/t21-,33+/m1/s1
• InChIKey: NJNGWXSSWIKKBC-PPGPUPIYSA-N
• XLogP: 4.93
• TPSA: 112.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide?

The IUPAC name of N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide (CID 176727369) is N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide.

What is the SMILES notation for N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide?

The canonical SMILES for N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide is C#Cc1c(F)ccc2cc(NS(C)(=O)=O)cc(-c3ncc4c(N5CCCCCN5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide?

The InChIKey is NJNGWXSSWIKKBC-PPGPUPIYSA-N. The full InChI is InChI=1S/C33H34F3N7O3S/c1-3-23-26(35)9-8-20-14-22(41-47(2,44)45)15-24(27(20)23)29-28(36)30-25(17-37-29)31(43-13-6-4-5-11-38-43)40-32(39-30)46-19-33-10-7-12-42(33)18-21(34)16-33/h1,8-9,14-15,17,21,38,41H,4-7,10-13,16,18-19H2,2H3/t21-,33+/m1/s1.

What are the key properties of N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide?

N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide has a molecular weight of 665.74 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 176727369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).