3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide

C23H29N7O2 — CID 122294975

IUPAC3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCNc3nc(C)cc(N4CCCC4)n3)n(C)n2)c1
InChIInChI=1S/C23H29N7O2/c1-16-13-21(30-11-4-5-12-30)27-23(26-16)25-10-9-24-22(31)20-15-19(28-29(20)2)17-7-6-8-18(14-17)32-3/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,24,31)(H,25,26,27)
InChIKeyPXVMHMBERHFFRA-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.64
Rot. Bonds8

About 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide

3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide (PubChem CID 122294975) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
PubChem CID122294975
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCNc3nc(C)cc(N4CCCC4)n3)n(C)n2)c1
InChIInChI=1S/C23H29N7O2/c1-16-13-21(30-11-4-5-12-30)27-23(26-16)25-10-9-24-22(31)20-15-19(28-29(20)2)17-7-6-8-18(14-17)32-3/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,24,31)(H,25,26,27)
InChIKeyPXVMHMBERHFFRA-UHFFFAOYSA-N
XLogP2.64
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.64
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-(2,5-dimethoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
CID 122294915
1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122294976
3-(3-methoxyphenyl)-1-methyl-N-[(4-pyrrolidin-1-ylpyrimidin-2-yl)methyl]pyrazole-5-carboxamide
CID 122317516
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 122293434
3-(3-methoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide
CID 122295727
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 122294613
3-(3-methoxyphenyl)-1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyrazole-5-carboxamide
CID 122328408
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348460
1-methyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122293843
[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122340542
3-(3-methoxyphenyl)-1-methyl-N-(6-piperidin-1-ylpyrimidin-4-yl)pyrazole-5-carboxamide
CID 90544707
2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 50945981

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide (CID 122294975) is 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCCNc3nc(C)cc(N4CCCC4)n3)n(C)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide?
The InChIKey is PXVMHMBERHFFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-16-13-21(30-11-4-5-12-30)27-23(26-16)25-10-9-24-22(31)20-15-19(28-29(20)2)17-7-6-8-18(14-17)32-3/h6-8,13-15H,4-5,9-12H2,1-3H3,(H,24,31)(H,25,26,27).
What are the key properties of 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide?
3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 122294975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).