4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile

C33H34ClFN8O2 — CID 151225442

About 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile

4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile (PubChem CID 151225442) has the molecular formula C33H34ClFN8O2 and a molecular weight of 629.14 g/mol. Its IUPAC name is 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile
• PubChem CID: 151225442
• Molecular Formula: C33H34ClFN8O2
• Molecular Weight: 629.14 g/mol
• Exact Mass: 628.25
• IUPAC Name: 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccc(C#N)cc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C33H34ClFN8O2/c1-8-26(44)41-14-20(7)42(15-19(41)6)31-23-12-24(34)29(22-10-9-21(13-36)11-25(22)35)39-32(23)43(33(45)40-31)30-27(17(2)3)37-16-38-28(30)18(4)5/h8-12,16-20H,1,14-15H2,2-7H3/t19-,20+/m1/s1
• InChIKey: NNDZPUPVFPWZGQ-UXHICEINSA-N
• XLogP: 5.76
• TPSA: 120.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.14
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile (CID 151225442) is 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)ncnc3C(C)C)c3nc(-c4ccc(C#N)cc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile?

The InChIKey is NNDZPUPVFPWZGQ-UXHICEINSA-N. The full InChI is InChI=1S/C33H34ClFN8O2/c1-8-26(44)41-14-20(7)42(15-19(41)6)31-23-12-24(34)29(22-10-9-21(13-36)11-25(22)35)39-32(23)43(33(45)40-31)30-27(17(2)3)37-16-38-28(30)18(4)5/h8-12,16-20H,1,14-15H2,2-7H3/t19-,20+/m1/s1.

What are the key properties of 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile?

4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile has a molecular weight of 629.14 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 151225442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).