4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide

C25H26ClN9O — CID 91304135

IUPAC4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(CCc2cc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)cc(Cl)n2)CC1
InChIInChI=1S/C25H26ClN9O/c26-23-17-19(16-18(30-23)8-11-33-12-14-34(15-13-33)24(27)36)31-25-28-9-6-21(32-25)22-7-10-29-35(22)20-4-2-1-3-5-20/h1-7,9-10,16-17H,8,11-15H2,(H2,27,36)(H,28,30,31,32)
InChIKeyPQDQZAPIMDCSDE-UHFFFAOYSA-N
MW504.00 g/mol
LogP3.36
Rot. Bonds7

About 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide

4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide (PubChem CID 91304135) has the molecular formula C25H26ClN9O and a molecular weight of 504.00 g/mol. Its IUPAC name is 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide
PubChem CID91304135
Molecular FormulaC25H26ClN9O
Molecular Weight504.00 g/mol
Exact Mass503.19
IUPAC Name4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(CCc2cc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)cc(Cl)n2)CC1
InChIInChI=1S/C25H26ClN9O/c26-23-17-19(16-18(30-23)8-11-33-12-14-34(15-13-33)24(27)36)31-25-28-9-6-21(32-25)22-7-10-29-35(22)20-4-2-1-3-5-20/h1-7,9-10,16-17H,8,11-15H2,(H2,27,36)(H,28,30,31,32)
InChIKeyPQDQZAPIMDCSDE-UHFFFAOYSA-N
XLogP3.36
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-chloro-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-phenylpyrazol-3-yl)pyrimidin-2-amine
CID 142210116
4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid
CID 10291841
3-[[3-chloro-5-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methyl-methylamino]-N-ethyl-N-methylpropanamide
CID 142210108
4-[2-[4-[[4-(2-amino-5-cyano-1,3-thiazol-4-yl)pyrimidin-2-yl]amino]-6-methyl-2-pyridinyl]ethyl]piperazine-1-carboxamide
CID 91343882
N-(3,5-dimethylphenyl)-4-[2-(4-methoxyphenyl)pyrazol-3-yl]pyrimidin-2-amine
CID 10270559
2-chloro-5-(2-phenylpyrazol-3-yl)benzoic acid
CID 107330966
(4-methylpiperazin-1-yl)-[4-[[4-(1-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 91258060
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233748
3-[2-(3,5-difluoroanilino)pyrimidin-4-yl]-1-methylpyrazole-5-carboxylic acid
CID 163218205
4-[[4-(5-methyl-3-methylsulfanyl-1-phenylpyrazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 10112610
4-(4-chloro-2-pyridinyl)-N-phenylpyrimidin-2-amine
CID 71233786
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide (CID 91304135) is 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide is NC(=O)N1CCN(CCc2cc(Nc3nccc(-c4ccnn4-c4ccccc4)n3)cc(Cl)n2)CC1.
What is the InChIKey of 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide?
The InChIKey is PQDQZAPIMDCSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN9O/c26-23-17-19(16-18(30-23)8-11-33-12-14-34(15-13-33)24(27)36)31-25-28-9-6-21(32-25)22-7-10-29-35(22)20-4-2-1-3-5-20/h1-7,9-10,16-17H,8,11-15H2,(H2,27,36)(H,28,30,31,32).
What are the key properties of 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide?
4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide has a molecular weight of 504.00 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-chloro-4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 91304135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).