[4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C29H31ClN6O2 — CID 58886586

About [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 58886586) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• PubChem CID: 58886586
• Molecular Formula: C29H31ClN6O2
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.22
• IUPAC Name: [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
• SMILES: CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4c(-c5ccccc5)nn(C)c4Cl)c3)cc2)CC(C)N1
• InChI: InChI=1S/C29H31ClN6O2/c1-18-15-36(16-19(2)33-18)29(37)22-11-9-20(10-12-22)23-13-25(28(31)32-14-23)38-17-24-26(34-35(3)27(24)30)21-7-5-4-6-8-21/h4-14,18-19,33H,15-17H2,1-3H3,(H2,31,32)
• InChIKey: DMQCFSDJKQMAFY-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 58886586) is [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is CC1CN(C(=O)c2ccc(-c3cnc(N)c(OCc4c(-c5ccccc5)nn(C)c4Cl)c3)cc2)CC(C)N1.

What is the InChIKey of [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

The InChIKey is DMQCFSDJKQMAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-18-15-36(16-19(2)33-18)29(37)22-11-9-20(10-12-22)23-13-25(28(31)32-14-23)38-17-24-26(34-35(3)27(24)30)21-7-5-4-6-8-21/h4-14,18-19,33H,15-17H2,1-3H3,(H2,31,32).

What are the key properties of [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone?

[4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 531.06 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methoxy]-3-pyridinyl]phenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 58886586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).