N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine

C27H28ClFN8O — CID 44528857

About N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine

N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 44528857) has the molecular formula C27H28ClFN8O and a molecular weight of 535.03 g/mol. Its IUPAC name is N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine
• PubChem CID: 44528857
• Molecular Formula: C27H28ClFN8O
• Molecular Weight: 535.03 g/mol
• Exact Mass: 534.21
• IUPAC Name: N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine
• SMILES: NCCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
• InChI: InChI=1S/C27H28ClFN8O/c28-22-14-20(5-6-24(22)38-16-18-3-1-4-19(29)13-18)35-26-21-15-37(12-8-23(21)33-17-34-26)25-7-11-32-27(36-25)31-10-2-9-30/h1,3-7,11,13-14,17H,2,8-10,12,15-16,30H2,(H,31,32,36)(H,33,34,35)
• InChIKey: QWIBZNQCPIRIMJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 114.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.03
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine?

The IUPAC name of N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine (CID 44528857) is N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine.

What is the SMILES notation for N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine?

The canonical SMILES for N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine is NCCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1.

What is the InChIKey of N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine?

The InChIKey is QWIBZNQCPIRIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN8O/c28-22-14-20(5-6-24(22)38-16-18-3-1-4-19(29)13-18)35-26-21-15-37(12-8-23(21)33-17-34-26)25-7-11-32-27(36-25)31-10-2-9-30/h1,3-7,11,13-14,17H,2,8-10,12,15-16,30H2,(H,31,32,36)(H,33,34,35).

What are the key properties of N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine?

N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 535.03 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 44528857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).