2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid

C25H30ClN5O3 — CID 67551658

About 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid

2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid (PubChem CID 67551658) has the molecular formula C25H30ClN5O3 and a molecular weight of 484.00 g/mol. Its IUPAC name is 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid
• PubChem CID: 67551658
• Molecular Formula: C25H30ClN5O3
• Molecular Weight: 484.00 g/mol
• Exact Mass: 483.20
• IUPAC Name: 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid
• SMILES: CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(C3CCC(=CC(=O)O)CC3)nc12
• InChI: InChI=1S/C25H30ClN5O3/c1-4-5-19-22-23(31(2)30-19)25(27-14-16-8-11-20(34-3)18(26)12-16)29-24(28-22)17-9-6-15(7-10-17)13-21(32)33/h8,11-13,17H,4-7,9-10,14H2,1-3H3,(H,32,33)(H,27,28,29)/b15-13-
• InChIKey: CAZIQFITFHVMDE-SQFISAMPSA-N
• XLogP: 5.26
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.00
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid?

The IUPAC name of 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid (CID 67551658) is 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid.

What is the SMILES notation for 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid?

The canonical SMILES for 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid is CCCc1nn(C)c2c(NCc3ccc(OC)c(Cl)c3)nc(C3CCC(=CC(=O)O)CC3)nc12.

What is the InChIKey of 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid?

The InChIKey is CAZIQFITFHVMDE-SQFISAMPSA-N. The full InChI is InChI=1S/C25H30ClN5O3/c1-4-5-19-22-23(31(2)30-19)25(27-14-16-8-11-20(34-3)18(26)12-16)29-24(28-22)17-9-6-15(7-10-17)13-21(32)33/h8,11-13,17H,4-7,9-10,14H2,1-3H3,(H,32,33)(H,27,28,29)/b15-13-.

What are the key properties of 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid?

2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid has a molecular weight of 484.00 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[(3-chloro-4-methoxyphenyl)methylamino]-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]cyclohexylidene]acetic acid is sourced from PubChem (CID 67551658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).