N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C29H34N8O3S — CID 146597576

About N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 146597576) has the molecular formula C29H34N8O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• PubChem CID: 146597576
• Molecular Formula: C29H34N8O3S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.25
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
• SMILES: COc1ccc(CNc2nc3c(OC)cccc3c3nc([C@@H]4CCCN(c5cnn(CSC)c5)C4)nn23)c(OC)c1
• InChI: InChI=1S/C29H34N8O3S/c1-38-22-11-10-19(25(13-22)40-3)14-30-29-32-26-23(8-5-9-24(26)39-2)28-33-27(34-37(28)29)20-7-6-12-35(16-20)21-15-31-36(17-21)18-41-4/h5,8-11,13,15,17,20H,6-7,12,14,16,18H2,1-4H3,(H,30,32)/t20-/m1/s1
• InChIKey: OHLCLWSBLWXCKX-HXUWFJFHSA-N
• XLogP: 4.82
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 146597576) is N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1ccc(CNc2nc3c(OC)cccc3c3nc([C@@H]4CCCN(c5cnn(CSC)c5)C4)nn23)c(OC)c1.

What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

The InChIKey is OHLCLWSBLWXCKX-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34N8O3S/c1-38-22-11-10-19(25(13-22)40-3)14-30-29-32-26-23(8-5-9-24(26)39-2)28-33-27(34-37(28)29)20-7-6-12-35(16-20)21-15-31-36(17-21)18-41-4/h5,8-11,13,15,17,20H,6-7,12,14,16,18H2,1-4H3,(H,30,32)/t20-/m1/s1.

What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?

N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 574.71 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-7-methoxy-2-[(3R)-1-[1-(methylsulfanylmethyl)pyrazol-4-yl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 146597576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).