N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide

C23H26ClF3N6O3 — CID 155688034

About N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide

N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide (PubChem CID 155688034) has the molecular formula C23H26ClF3N6O3 and a molecular weight of 526.95 g/mol. Its IUPAC name is N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide.

Molecular Properties

• Compound Name: N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide
• PubChem CID: 155688034
• Molecular Formula: C23H26ClF3N6O3
• Molecular Weight: 526.95 g/mol
• Exact Mass: 526.17
• IUPAC Name: N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide
• SMILES: Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2(NC=O)CCC(O)CC2)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H26ClF3N6O3/c24-21-31-18-3-6-33(20(36)22(30-12-34)4-1-16(35)2-5-22)11-17(18)19(32-21)29-10-13-7-14(23(25,26)27)9-15(28)8-13/h7-9,12,16,35H,1-6,10-11,28H2,(H,30,34)(H,29,31,32)
• InChIKey: NPWZAEFDTNAVAX-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.95
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide?

The IUPAC name of N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide (CID 155688034) is N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide.

What is the SMILES notation for N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide?

The canonical SMILES for N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide is Nc1cc(CNc2nc(Cl)nc3c2CN(C(=O)C2(NC=O)CCC(O)CC2)CC3)cc(C(F)(F)F)c1.

What is the InChIKey of N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide?

The InChIKey is NPWZAEFDTNAVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N6O3/c24-21-31-18-3-6-33(20(36)22(30-12-34)4-1-16(35)2-5-22)11-17(18)19(32-21)29-10-13-7-14(23(25,26)27)9-15(28)8-13/h7-9,12,16,35H,1-6,10-11,28H2,(H,30,34)(H,29,31,32).

What are the key properties of N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide?

N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide has a molecular weight of 526.95 g/mol, XLogP of 2.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]-4-hydroxycyclohexyl]formamide is sourced from PubChem (CID 155688034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).