2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

C34H35ClFN7O2 — CID 58075321

IUPAC2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CN(Cc1ccc(OC)cc1)CC2c1ccc(F)cc1
InChIInChI=1S/C34H35ClFN7O2/c1-5-41(2)33-28-19-42(17-22-6-13-26(44-3)14-7-22)18-27(23-8-10-24(36)11-9-23)32(28)39-34(40-33)38-25-12-15-29(30(16-25)45-4)43-20-31(35)37-21-43/h6-16,20-21,27H,5,17-19H2,1-4H3,(H,38,39,40)
InChIKeyAJNSOAXJKLGDGG-UHFFFAOYSA-N
MW628.15 g/mol
LogP6.82
Rot. Bonds10

About 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 58075321) has the molecular formula C34H35ClFN7O2 and a molecular weight of 628.15 g/mol. Its IUPAC name is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
PubChem CID58075321
Molecular FormulaC34H35ClFN7O2
Molecular Weight628.15 g/mol
Exact Mass627.25
IUPAC Name2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine
SMILESCCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CN(Cc1ccc(OC)cc1)CC2c1ccc(F)cc1
InChIInChI=1S/C34H35ClFN7O2/c1-5-41(2)33-28-19-42(17-22-6-13-26(44-3)14-7-22)18-27(23-8-10-24(36)11-9-23)32(28)39-34(40-33)38-25-12-15-29(30(16-25)45-4)43-20-31(35)37-21-43/h6-16,20-21,27H,5,17-19H2,1-4H3,(H,38,39,40)
InChIKeyAJNSOAXJKLGDGG-UHFFFAOYSA-N
XLogP6.82
TPSA80.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine (CID 58075321) is 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is CCN(C)c1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CN(Cc1ccc(OC)cc1)CC2c1ccc(F)cc1.
What is the InChIKey of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
The InChIKey is AJNSOAXJKLGDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN7O2/c1-5-41(2)33-28-19-42(17-22-6-13-26(44-3)14-7-22)18-27(23-8-10-24(36)11-9-23)32(28)39-34(40-33)38-25-12-15-29(30(16-25)45-4)43-20-31(35)37-21-43/h6-16,20-21,27H,5,17-19H2,1-4H3,(H,38,39,40).
What are the key properties of 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine?
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 628.15 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-ethyl-8-(4-fluorophenyl)-6-[(4-methoxyphenyl)methyl]-4-N-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).