1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C26H22ClF2N5O — CID 154644081

About 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 154644081) has the molecular formula C26H22ClF2N5O and a molecular weight of 493.95 g/mol. Its IUPAC name is 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 154644081
• Molecular Formula: C26H22ClF2N5O
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.15
• IUPAC Name: 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H](C)N(c2ncnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)[C@@H](C)C1
• InChI: InChI=1S/C26H22ClF2N5O/c1-4-20(35)33-11-14(2)34(15(3)12-33)26-18-10-30-24(23(29)25(18)31-13-32-26)17-7-5-6-16-8-9-19(28)22(27)21(16)17/h4-10,13-15H,1,11-12H2,2-3H3/t14-,15+
• InChIKey: XOPCGSGAPLACTF-GASCZTMLSA-N
• XLogP: 5.39
• TPSA: 62.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 154644081) is 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](C)N(c2ncnc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)[C@@H](C)C1.

What is the InChIKey of 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is XOPCGSGAPLACTF-GASCZTMLSA-N. The full InChI is InChI=1S/C26H22ClF2N5O/c1-4-20(35)33-11-14(2)34(15(3)12-33)26-18-10-30-24(23(29)25(18)31-13-32-26)17-7-5-6-16-8-9-19(28)22(27)21(16)17/h4-10,13-15H,1,11-12H2,2-3H3/t14-,15+.

What are the key properties of 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 493.95 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154644081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).