1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C29H29ClFN7O2 — CID 146235968

About 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235968) has the molecular formula C29H29ClFN7O2 and a molecular weight of 562.05 g/mol. Its IUPAC name is 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235968
• Molecular Formula: C29H29ClFN7O2
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.21
• IUPAC Name: 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3cncnc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C29H29ClFN7O2/c1-6-23(39)36-11-12-37(17(2)15-36)26-19-13-20(30)24(18-9-7-8-10-21(18)31)34-27(19)38(28(40)35-26)22-14-32-16-33-25(22)29(3,4)5/h6-10,13-14,16-17H,1,11-12,15H2,2-5H3/t17-/m0/s1
• InChIKey: ZESCORWELBNSCG-KRWDZBQOSA-N
• XLogP: 4.55
• TPSA: 97.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	4.55
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 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235968) is 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3cncnc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is ZESCORWELBNSCG-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H29ClFN7O2/c1-6-23(39)36-11-12-37(17(2)15-36)26-19-13-20(30)24(18-9-7-8-10-21(18)31)34-27(19)38(28(40)35-26)22-14-32-16-33-25(22)29(3,4)5/h6-10,13-14,16-17H,1,11-12,15H2,2-5H3/t17-/m0/s1.

What are the key properties of 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 562.05 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).