N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine

C29H31N7O4 — CID 177195648

About N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 177195648) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 177195648
• Molecular Formula: C29H31N7O4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: CNc1cc(-c2cc3ncnc(NCc4ccc(OC)cc4OC)c3c(Oc3c(C)ccc(OC)c3C)n2)[nH]n1
• InChI: InChI=1S/C29H31N7O4/c1-16-7-10-23(38-5)17(2)27(16)40-29-26-22(12-20(34-29)21-13-25(30-3)36-35-21)32-15-33-28(26)31-14-18-8-9-19(37-4)11-24(18)39-6/h7-13,15H,14H2,1-6H3,(H2,30,35,36)(H,31,32,33)
• InChIKey: DFULAVYNFHACKB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 128.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine (CID 177195648) is N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine is CNc1cc(-c2cc3ncnc(NCc4ccc(OC)cc4OC)c3c(Oc3c(C)ccc(OC)c3C)n2)[nH]n1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is DFULAVYNFHACKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-16-7-10-23(38-5)17(2)27(16)40-29-26-22(12-20(34-29)21-13-25(30-3)36-35-21)32-15-33-28(26)31-14-18-8-9-19(37-4)11-24(18)39-6/h7-13,15H,14H2,1-6H3,(H2,30,35,36)(H,31,32,33).

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine?

N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 541.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2,6-dimethylphenoxy)-7-[3-(methylamino)-1H-pyrazol-5-yl]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177195648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).