N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide

C25H27N7O2 — CID 122294613

IUPACN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cc(-c4ccccc4)nn3C)n2)cc1
InChIInChI=1S/C25H27N7O2/c1-17-15-23(29-19-9-11-20(34-3)12-10-19)30-25(28-17)27-14-13-26-24(33)22-16-21(31-32(22)2)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3,(H,26,33)(H2,27,28,29,30)
InChIKeyCQCRNZMRAAFKSL-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.78
Rot. Bonds9

About N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide (PubChem CID 122294613) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
PubChem CID122294613
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESCOc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cc(-c4ccccc4)nn3C)n2)cc1
InChIInChI=1S/C25H27N7O2/c1-17-15-23(29-19-9-11-20(34-3)12-10-19)30-25(28-17)27-14-13-26-24(33)22-16-21(31-32(22)2)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3,(H,26,33)(H2,27,28,29,30)
InChIKeyCQCRNZMRAAFKSL-UHFFFAOYSA-N
XLogP3.78
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075061
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 122294606
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]propanamide
CID 121075051
4-tert-butyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075067
4-acetyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 122294748
3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
CID 122294975
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 122294623
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]pyridine-3-carboxamide
CID 122294575
3-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzamide
CID 121075077
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-5-methylpyrazine-2-carboxamide
CID 122294736
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122294733
N-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122324623

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide (CID 122294613) is N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide is COc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cc(-c4ccccc4)nn3C)n2)cc1.
What is the InChIKey of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The InChIKey is CQCRNZMRAAFKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-17-15-23(29-19-9-11-20(34-3)12-10-19)30-25(28-17)27-14-13-26-24(33)22-16-21(31-32(22)2)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3,(H,26,33)(H2,27,28,29,30).
What are the key properties of N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 122294613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).