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

C21H22N8O — CID 122328299

IUPAC1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide
SMILESCc1ccn(-c2cc(NCCNC(=O)c3cc(-c4ccccc4)nn3C)ncn2)n1
InChIInChI=1S/C21H22N8O/c1-15-8-11-29(26-15)20-13-19(24-14-25-20)22-9-10-23-21(30)18-12-17(27-28(18)2)16-6-4-3-5-7-16/h3-8,11-14H,9-10H2,1-2H3,(H,23,30)(H,22,24,25)
InChIKeyUSIGERGSBVSORD-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.21
Rot. Bonds7

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

1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide (PubChem CID 122328299) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide
PubChem CID122328299
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide
SMILESCc1ccn(-c2cc(NCCNC(=O)c3cc(-c4ccccc4)nn3C)ncn2)n1
InChIInChI=1S/C21H22N8O/c1-15-8-11-29(26-15)20-13-19(24-14-25-20)22-9-10-23-21(30)18-12-17(27-28(18)2)16-6-4-3-5-7-16/h3-8,11-14H,9-10H2,1-2H3,(H,23,30)(H,22,24,25)
InChIKeyUSIGERGSBVSORD-UHFFFAOYSA-N
XLogP2.21
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyrazole-5-carboxamide
CID 122328408
N-[2-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]benzamide
CID 122328197
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylbutanamide
CID 122328204
1-methyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122293843
4-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328343
3-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328344
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide
CID 122328399
1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea
CID 122328518
1-methyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122315086
1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122327656
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 122294613
2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328514

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide (CID 122328299) is 1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide is Cc1ccn(-c2cc(NCCNC(=O)c3cc(-c4ccccc4)nn3C)ncn2)n1.
What is the InChIKey of 1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is USIGERGSBVSORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-15-8-11-29(26-15)20-13-19(24-14-25-20)22-9-10-23-21(30)18-12-17(27-28(18)2)16-6-4-3-5-7-16/h3-8,11-14H,9-10H2,1-2H3,(H,23,30)(H,22,24,25).
What are the key properties of 1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide?
1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 122328299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).