2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H29ClF3N7O2 — CID 154644333

About 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 154644333) has the molecular formula C33H29ClF3N7O2 and a molecular weight of 648.09 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 154644333
• Molecular Formula: C33H29ClF3N7O2
• Molecular Weight: 648.09 g/mol
• Exact Mass: 647.20
• IUPAC Name: 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC4CCN3C4)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C33H29ClF3N7O2/c1-18(35)32(45)44-12-11-43(16-21(44)7-9-38)31-24-14-39-29(23-4-2-3-20-5-6-25(36)27(34)26(20)23)28(37)30(24)40-33(41-31)46-17-22-13-19-8-10-42(22)15-19/h2-6,14,19,21-22H,1,7-8,10-13,15-17H2/t19?,21-,22-/m0/s1
• InChIKey: BFTXRHDAQHEFCC-GFUWAVFVSA-N
• XLogP: 5.66
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.09
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 154644333) is 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC4CCN3C4)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is BFTXRHDAQHEFCC-GFUWAVFVSA-N. The full InChI is InChI=1S/C33H29ClF3N7O2/c1-18(35)32(45)44-12-11-43(16-21(44)7-9-38)31-24-14-39-29(23-4-2-3-20-5-6-25(36)27(34)26(20)23)28(37)30(24)40-33(41-31)46-17-22-13-19-8-10-42(22)15-19/h2-6,14,19,21-22H,1,7-8,10-13,15-17H2/t19?,21-,22-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 648.09 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[(2S)-1-azabicyclo[2.2.1]heptan-2-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 154644333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).