N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

C27H31F6N7O3S — CID 164993759

About N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 164993759) has the molecular formula C27H31F6N7O3S and a molecular weight of 647.65 g/mol. Its IUPAC name is N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• PubChem CID: 164993759
• Molecular Formula: C27H31F6N7O3S
• Molecular Weight: 647.65 g/mol
• Exact Mass: 647.21
• IUPAC Name: N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• SMILES: CC(C)n1c(=O)c(-c2c(F)cc(NS(=O)(=O)CCC(F)(F)F)c(F)c2F)nc2cnc(N=CC3CCC(N(C)C)CC3)nc21
• InChI: InChI=1S/C27H31F6N7O3S/c1-14(2)40-24-19(13-35-26(37-24)34-12-15-5-7-16(8-6-15)39(3)4)36-23(25(40)41)20-17(28)11-18(21(29)22(20)30)38-44(42,43)10-9-27(31,32)33/h11-16,38H,5-10H2,1-4H3
• InChIKey: HGCPZJVOGHHITA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 122.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.65
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The IUPAC name of N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 164993759) is N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

What is the SMILES notation for N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The canonical SMILES for N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is CC(C)n1c(=O)c(-c2c(F)cc(NS(=O)(=O)CCC(F)(F)F)c(F)c2F)nc2cnc(N=CC3CCC(N(C)C)CC3)nc21.

What is the InChIKey of N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The InChIKey is HGCPZJVOGHHITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F6N7O3S/c1-14(2)40-24-19(13-35-26(37-24)34-12-15-5-7-16(8-6-15)39(3)4)36-23(25(40)41)20-17(28)11-18(21(29)22(20)30)38-44(42,43)10-9-27(31,32)33/h11-16,38H,5-10H2,1-4H3.

What are the key properties of N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 647.65 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-(dimethylamino)cyclohexyl]methylideneamino]-7-oxo-8-propan-2-ylpteridin-6-yl]-2,3,5-trifluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 164993759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).