2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C25H26N8O3 — CID 59569460

IUPAC2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2ccn(-c3nccc(C(=O)Nc4cnccc4N4CCNCC4)n3)n2)cc1OC
InChIInChI=1S/C25H26N8O3/c1-35-22-4-3-17(15-23(22)36-2)18-7-12-33(31-18)25-28-9-5-19(30-25)24(34)29-20-16-27-8-6-21(20)32-13-10-26-11-14-32/h3-9,12,15-16,26H,10-11,13-14H2,1-2H3,(H,29,34)
InChIKeyQPSMLELZCXCFNR-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.40
Rot. Bonds7

About 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 59569460) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
PubChem CID59569460
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2ccn(-c3nccc(C(=O)Nc4cnccc4N4CCNCC4)n3)n2)cc1OC
InChIInChI=1S/C25H26N8O3/c1-35-22-4-3-17(15-23(22)36-2)18-7-12-33(31-18)25-28-9-5-19(30-25)24(34)29-20-16-27-8-6-21(20)32-13-10-26-11-14-32/h3-9,12,15-16,26H,10-11,13-14H2,1-2H3,(H,29,34)
InChIKeyQPSMLELZCXCFNR-UHFFFAOYSA-N
XLogP2.40
TPSA119.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 59569460) is 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is COc1ccc(-c2ccn(-c3nccc(C(=O)Nc4cnccc4N4CCNCC4)n3)n2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is QPSMLELZCXCFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-35-22-4-3-17(15-23(22)36-2)18-7-12-33(31-18)25-28-9-5-19(30-25)24(34)29-20-16-27-8-6-21(20)32-13-10-26-11-14-32/h3-9,12,15-16,26H,10-11,13-14H2,1-2H3,(H,29,34).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 486.54 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59569460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).