N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide

C21H27N7O2 — CID 122293434

IUPACN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCCNc1cc(NCCNC(=O)c2cc(-c3cccc(OC)c3)nn2C)nc(C)n1
InChIInChI=1S/C21H27N7O2/c1-5-22-19-13-20(26-14(2)25-19)23-9-10-24-21(29)18-12-17(27-28(18)3)15-7-6-8-16(11-15)30-4/h6-8,11-13H,5,9-10H2,1-4H3,(H,24,29)(H2,22,23,25,26)
InChIKeyNVSVLAQPTVXEMW-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.47
Rot. Bonds9

About N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide

N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 122293434) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
PubChem CID122293434
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC NameN-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCCNc1cc(NCCNC(=O)c2cc(-c3cccc(OC)c3)nn2C)nc(C)n1
InChIInChI=1S/C21H27N7O2/c1-5-22-19-13-20(26-14(2)25-19)23-9-10-24-21(29)18-12-17(27-28(18)3)15-7-6-8-16(11-15)30-4/h6-8,11-13H,5,9-10H2,1-4H3,(H,24,29)(H2,22,23,25,26)
InChIKeyNVSVLAQPTVXEMW-UHFFFAOYSA-N
XLogP2.47
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.47
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-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 42758729
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-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
CID 122294975
3-(3-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 121088682
N-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 5021032
1-methyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122315086
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 122296841
3-(3-methoxyphenyl)-1-methyl-N-[(6-methylpyrimidin-4-yl)methyl]pyrazole-5-carboxamide
CID 122263527
3-(3-methoxyphenyl)-1-methyl-N,N-dipropylpyrazole-5-carboxamide
CID 42758721
1-methyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122293843
3-(3-methoxyphenyl)-1-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrazole-5-carboxamide
CID 121088744
N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 122294613

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide (CID 122293434) is N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide is CCNc1cc(NCCNC(=O)c2cc(-c3cccc(OC)c3)nn2C)nc(C)n1.
What is the InChIKey of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is NVSVLAQPTVXEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-5-22-19-13-20(26-14(2)25-19)23-9-10-24-21(29)18-12-17(27-28(18)3)15-7-6-8-16(11-15)30-4/h6-8,11-13H,5,9-10H2,1-4H3,(H,24,29)(H2,22,23,25,26).
What are the key properties of N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122293434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).