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

C28H30ClFN8O — CID 44528799

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]-N',N'-dimethylethane-1,2-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]-N',N'-dimethylethane-1,2-diamine (PubChem CID 44528799) has the molecular formula C28H30ClFN8O and a molecular weight of 549.05 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]-N',N'-dimethylethane-1,2-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]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 44528799
• Molecular Formula: C28H30ClFN8O
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.22
• 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]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3C2)n1
• InChI: InChI=1S/C28H30ClFN8O/c1-37(2)13-11-32-28-31-10-8-26(36-28)38-12-9-24-22(16-38)27(34-18-33-24)35-21-6-7-25(23(29)15-21)39-17-19-4-3-5-20(30)14-19/h3-8,10,14-15,18H,9,11-13,16-17H2,1-2H3,(H,31,32,36)(H,33,34,35)
• InChIKey: PMBQZHAFBBBRHK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 91.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-N',N'-dimethylethane-1,2-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]-N',N'-dimethylethane-1,2-diamine (CID 44528799) 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]-N',N'-dimethylethane-1,2-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]-N',N'-dimethylethane-1,2-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]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nccc(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]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is PMBQZHAFBBBRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN8O/c1-37(2)13-11-32-28-31-10-8-26(36-28)38-12-9-24-22(16-38)27(34-18-33-24)35-21-6-7-25(23(29)15-21)39-17-19-4-3-5-20(30)14-19/h3-8,10,14-15,18H,9,11-13,16-17H2,1-2H3,(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]-N',N'-dimethylethane-1,2-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]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 549.05 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 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]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 44528799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).