5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine

C29H31F3N4 — CID 166877006

About 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine

5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine (PubChem CID 166877006) has the molecular formula C29H31F3N4 and a molecular weight of 492.59 g/mol. Its IUPAC name is 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine
• PubChem CID: 166877006
• Molecular Formula: C29H31F3N4
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.25
• IUPAC Name: 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine
• SMILES: C=C(Cc1ccc(-c2cnc(NC(/C=C\C)=C/C)nc2)cc1F)NCc1ccc(C(C)(F)F)c(C)c1
• InChI: InChI=1S/C29H31F3N4/c1-6-8-25(7-2)36-28-34-17-24(18-35-28)22-10-11-23(27(30)15-22)14-20(4)33-16-21-9-12-26(19(3)13-21)29(5,31)32/h6-13,15,17-18,33H,4,14,16H2,1-3,5H3,(H,34,35,36)/b8-6-,25-7+
• InChIKey: USDXOGNYLVJMAG-QIQFGLSLSA-N
• XLogP: 7.44
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine (CID 166877006) is 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine is C=C(Cc1ccc(-c2cnc(NC(/C=C\C)=C/C)nc2)cc1F)NCc1ccc(C(C)(F)F)c(C)c1.

What is the InChIKey of 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine?

The InChIKey is USDXOGNYLVJMAG-QIQFGLSLSA-N. The full InChI is InChI=1S/C29H31F3N4/c1-6-8-25(7-2)36-28-34-17-24(18-35-28)22-10-11-23(27(30)15-22)14-20(4)33-16-21-9-12-26(19(3)13-21)29(5,31)32/h6-13,15,17-18,33H,4,14,16H2,1-3,5H3,(H,34,35,36)/b8-6-,25-7+.

What are the key properties of 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine?

5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine has a molecular weight of 492.59 g/mol, XLogP of 7.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[[4-(1,1-difluoroethyl)-3-methylphenyl]methylamino]prop-2-enyl]-3-fluorophenyl]-N-[(2E,4Z)-hexa-2,4-dien-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166877006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).