[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate

C37H37F2N7O4 — CID 168987583

About [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate

[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate (PubChem CID 168987583) has the molecular formula C37H37F2N7O4 and a molecular weight of 681.74 g/mol. Its IUPAC name is [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate
• PubChem CID: 168987583
• Molecular Formula: C37H37F2N7O4
• Molecular Weight: 681.74 g/mol
• Exact Mass: 681.29
• IUPAC Name: [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)N(C)C)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C=C)nc(OC[C@@H]5CCCN5C)nc4c3F)c12
• InChI: InChI=1S/C37H37F2N7O4/c1-6-26-29(38)13-10-21-15-25(50-37(48)43(3)4)16-27(31(21)26)33-32(39)34-28(17-40-33)35(42-36(41-34)49-20-24-9-8-14-44(24)5)45-18-22-11-12-23(19-45)46(22)30(47)7-2/h1,7,10,13,15-17,22-24H,2,8-9,11-12,14,18-20H2,3-5H3/t22?,23?,24-/m0/s1
• InChIKey: KQODGZIIWKBWKN-VHYCJAOWSA-N
• XLogP: 5.00
• TPSA: 104.23 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
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 [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate (CID 168987583) is [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate is C#Cc1c(F)ccc2cc(OC(=O)N(C)C)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)C=C)nc(OC[C@@H]5CCCN5C)nc4c3F)c12.

What is the InChIKey of [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate?

The InChIKey is KQODGZIIWKBWKN-VHYCJAOWSA-N. The full InChI is InChI=1S/C37H37F2N7O4/c1-6-26-29(38)13-10-21-15-25(50-37(48)43(3)4)16-27(31(21)26)33-32(39)34-28(17-40-33)35(42-36(41-34)49-20-24-9-8-14-44(24)5)45-18-22-11-12-23(19-45)46(22)30(47)7-2/h1,7,10,13,15-17,22-24H,2,8-9,11-12,14,18-20H2,3-5H3/t22?,23?,24-/m0/s1.

What are the key properties of [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate?

[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate has a molecular weight of 681.74 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 168987583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).