7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane

C25H31ClF3N5S — CID 164918816

About 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane

7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane (PubChem CID 164918816) has the molecular formula C25H31ClF3N5S and a molecular weight of 526.07 g/mol. Its IUPAC name is 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

• Compound Name: 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane
• PubChem CID: 164918816
• Molecular Formula: C25H31ClF3N5S
• Molecular Weight: 526.07 g/mol
• Exact Mass: 525.19
• IUPAC Name: 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane
• SMILES: C=S(c1cc2c(NCc3cccc(C(F)F)c3F)nc(C)nc2nc1Cl)C1CCN(C)CC1.CC
• InChI: InChI=1S/C23H25ClF3N5S.C2H6/c1-13-29-22(28-12-14-5-4-6-16(19(14)25)21(26)27)17-11-18(20(24)31-23(17)30-13)33(3)15-7-9-32(2)10-8-15;1-2/h4-6,11,15,21H,3,7-10,12H2,1-2H3,(H,28,29,30,31);1-2H3
• InChIKey: SYWHTZFSKRPPMX-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.07
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane?

The IUPAC name of 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane (CID 164918816) is 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane.

What is the SMILES notation for 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane?

The canonical SMILES for 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane is C=S(c1cc2c(NCc3cccc(C(F)F)c3F)nc(C)nc2nc1Cl)C1CCN(C)CC1.CC.

What is the InChIKey of 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane?

The InChIKey is SYWHTZFSKRPPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5S.C2H6/c1-13-29-22(28-12-14-5-4-6-16(19(14)25)21(26)27)17-11-18(20(24)31-23(17)30-13)33(3)15-7-9-32(2)10-8-15;1-2/h4-6,11,15,21H,3,7-10,12H2,1-2H3,(H,28,29,30,31);1-2H3.

What are the key properties of 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane?

7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane has a molecular weight of 526.07 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-methyl-6-[methylidene-(1-methylpiperidin-4-yl)-λ4-sulfanyl]pyrido[2,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 164918816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).