N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide

C31H35ClFN7O2 — CID 154970610

About N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide

N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide (PubChem CID 154970610) has the molecular formula C31H35ClFN7O2 and a molecular weight of 592.12 g/mol. Its IUPAC name is N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide.

Molecular Properties

• Compound Name: N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide
• PubChem CID: 154970610
• Molecular Formula: C31H35ClFN7O2
• Molecular Weight: 592.12 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide
• SMILES: [H]/N=C(/N=C/C=C(/C)Cn1c(=O)nc(N2C[C@@H](C)N(C(=O)C=C)[C@@H](C)C2)c2cc(Cl)c(-c3ccccc3F)nc21)C(C)C
• InChI: InChI=1S/C31H35ClFN7O2/c1-7-26(41)40-20(5)16-38(17-21(40)6)29-23-14-24(32)27(22-10-8-9-11-25(22)33)36-30(23)39(31(42)37-29)15-19(4)12-13-35-28(34)18(2)3/h7-14,18,20-21,34H,1,15-17H2,2-6H3/b19-12-,34-28+,35-13+/t20-,21+
• InChIKey: SPASATVFPYUMIC-BHRQRCAZSA-N
• XLogP: 5.51
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.12
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide?

The IUPAC name of N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide (CID 154970610) is N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide.

What is the SMILES notation for N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide?

The canonical SMILES for N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide is [H]/N=C(/N=C/C=C(/C)Cn1c(=O)nc(N2C[C@@H](C)N(C(=O)C=C)[C@@H](C)C2)c2cc(Cl)c(-c3ccccc3F)nc21)C(C)C.

What is the InChIKey of N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide?

The InChIKey is SPASATVFPYUMIC-BHRQRCAZSA-N. The full InChI is InChI=1S/C31H35ClFN7O2/c1-7-26(41)40-20(5)16-38(17-21(40)6)29-23-14-24(32)27(22-10-8-9-11-25(22)33)36-30(23)39(31(42)37-29)15-19(4)12-13-35-28(34)18(2)3/h7-14,18,20-21,34H,1,15-17H2,2-6H3/b19-12-,34-28+,35-13+/t20-,21+.

What are the key properties of N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide?

N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide has a molecular weight of 592.12 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-4-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-methylbut-2-enylidene]-2-methylpropanimidamide is sourced from PubChem (CID 154970610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).