2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H36ClF2N7O2 — CID 139455394

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 139455394) has the molecular formula C34H36ClF2N7O2 and a molecular weight of 648.16 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 139455394
• Molecular Formula: C34H36ClF2N7O2
• Molecular Weight: 648.16 g/mol
• Exact Mass: 647.26
• IUPAC Name: 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C4CC[C@@H](C4)N3C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C34H36ClF2N7O2/c1-20(36)33(45)44-15-14-43(17-24(44)10-12-38)32-25-11-13-42(28-5-3-4-21-7-9-26(37)31(35)30(21)28)18-27(25)39-34(40-32)46-19-29-22-6-8-23(16-22)41(29)2/h3-5,7,9,22-24,29H,1,6,8,10-11,13-19H2,2H3/t22?,23-,24-,29+/m0/s1
• InChIKey: JSAVHDUCKGNPPG-SUHGFZQLSA-N
• XLogP: 5.26
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.16
LogP ≤ 5	5.26
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-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 139455394) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C4CC[C@@H](C4)N3C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is JSAVHDUCKGNPPG-SUHGFZQLSA-N. The full InChI is InChI=1S/C34H36ClF2N7O2/c1-20(36)33(45)44-15-14-43(17-24(44)10-12-38)32-25-11-13-42(28-5-3-4-21-7-9-26(37)31(35)30(21)28)18-27(25)39-34(40-32)46-19-29-22-6-8-23(16-22)41(29)2/h3-5,7,9,22-24,29H,1,6,8,10-11,13-19H2,2H3/t22?,23-,24-,29+/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 648.16 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(1S,3S)-2-methyl-2-azabicyclo[2.2.1]heptan-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139455394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).