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

C27H31N7O2 — CID 122296841

IUPACN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)c3cc(-c4cccc(OC)c4)nn3C)cc2)nc(C)n1
InChIInChI=1S/C27H31N7O2/c1-6-34(7-2)26-17-25(28-18(3)29-26)30-20-11-13-21(14-12-20)31-27(35)24-16-23(32-33(24)4)19-9-8-10-22(15-19)36-5/h8-17H,6-7H2,1-5H3,(H,31,35)(H,28,29,30)
InChIKeyKFQCBGMYLSPSIF-UHFFFAOYSA-N
MW485.59 g/mol
LogP5.04
Rot. Bonds9

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

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 122296841) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
PubChem CID122296841
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)c1cc(Nc2ccc(NC(=O)c3cc(-c4cccc(OC)c4)nn3C)cc2)nc(C)n1
InChIInChI=1S/C27H31N7O2/c1-6-34(7-2)26-17-25(28-18(3)29-26)30-20-11-13-21(14-12-20)31-27(35)24-16-23(32-33(24)4)19-9-8-10-22(15-19)36-5/h8-17H,6-7H2,1-5H3,(H,31,35)(H,28,29,30)
InChIKeyKFQCBGMYLSPSIF-UHFFFAOYSA-N
XLogP5.04
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-methoxybenzamide
CID 122296586
N-(4-acetamidophenyl)-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121089505
3-(3-methoxyphenyl)-1-methyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]pyrazole-5-carboxamide
CID 122295727
N-(4-acetylphenyl)-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121088698
N-(4-bromo-3-methylphenyl)-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121088720
N-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121088704
3-(3-methoxyphenyl)-1-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
CID 121089502
3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296946
3-(3-methoxyphenyl)-1-methyl-N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]pyrazole-5-carboxamide
CID 122354772
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 122293434
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,5-dimethylbenzamide
CID 122296625
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 122296681

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide (CID 122296841) is N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide is CCN(CC)c1cc(Nc2ccc(NC(=O)c3cc(-c4cccc(OC)c4)nn3C)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is KFQCBGMYLSPSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-6-34(7-2)26-17-25(28-18(3)29-26)30-20-11-13-21(14-12-20)31-27(35)24-16-23(32-33(24)4)19-9-8-10-22(15-19)36-5/h8-17H,6-7H2,1-5H3,(H,31,35)(H,28,29,30).
What are the key properties of N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide?
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methoxyphenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 122296841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).