1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

C21H17ClF3N5 — CID 164918356

About 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile

1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 164918356) has the molecular formula C21H17ClF3N5 and a molecular weight of 431.85 g/mol. Its IUPAC name is 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• PubChem CID: 164918356
• Molecular Formula: C21H17ClF3N5
• Molecular Weight: 431.85 g/mol
• Exact Mass: 431.11
• IUPAC Name: 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile
• SMILES: Cc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(C3(C#N)CC3)c(Cl)nc2n1
• InChI: InChI=1S/C21H17ClF3N5/c1-11-13(4-3-5-15(11)21(23,24)25)9-27-18-14-8-16(20(10-26)6-7-20)17(22)30-19(14)29-12(2)28-18/h3-5,8H,6-7,9H2,1-2H3,(H,27,28,29,30)
• InChIKey: HSOUYDGZAHQLRU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.85
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile (CID 164918356) is 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is Cc1nc(NCc2cccc(C(F)(F)F)c2C)c2cc(C3(C#N)CC3)c(Cl)nc2n1.

What is the InChIKey of 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

The InChIKey is HSOUYDGZAHQLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5/c1-11-13(4-3-5-15(11)21(23,24)25)9-27-18-14-8-16(20(10-26)6-7-20)17(22)30-19(14)29-12(2)28-18/h3-5,8H,6-7,9H2,1-2H3,(H,27,28,29,30).

What are the key properties of 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile?

1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 431.85 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methylamino]pyrido[2,3-d]pyrimidin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164918356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).