2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide

C24H28N6O3 — CID 124974489

IUPAC2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
SMILESCc1nc([C@@H]2CCCN(C(=O)Cn3[nH]c(C)c(C)c3=O)C2)ncc1C(=O)Nc1ccccc1
InChIInChI=1S/C24H28N6O3/c1-15-16(2)28-30(24(15)33)14-21(31)29-11-7-8-18(13-29)22-25-12-20(17(3)26-22)23(32)27-19-9-5-4-6-10-19/h4-6,9-10,12,18,28H,7-8,11,13-14H2,1-3H3,(H,27,32)/t18-/m1/s1
InChIKeyKRARXUGZVOEOTP-GOSISDBHSA-N
MW448.53 g/mol
LogP2.55
Rot. Bonds5

About 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide

2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide (PubChem CID 124974489) has the molecular formula C24H28N6O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
PubChem CID124974489
Molecular FormulaC24H28N6O3
Molecular Weight448.53 g/mol
Exact Mass448.22
IUPAC Name2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
SMILESCc1nc([C@@H]2CCCN(C(=O)Cn3[nH]c(C)c(C)c3=O)C2)ncc1C(=O)Nc1ccccc1
InChIInChI=1S/C24H28N6O3/c1-15-16(2)28-30(24(15)33)14-21(31)29-11-7-8-18(13-29)22-25-12-20(17(3)26-22)23(32)27-19-9-5-4-6-10-19/h4-6,9-10,12,18,28H,7-8,11,13-14H2,1-3H3,(H,27,32)/t18-/m1/s1
InChIKeyKRARXUGZVOEOTP-GOSISDBHSA-N
XLogP2.55
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[(3S)-1-acetylpiperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92639808
4-methyl-N-phenyl-2-[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92639795
4-methyl-N-phenyl-2-(1-piperidin-1-ylsulfonylpiperidin-3-yl)pyrimidine-5-carboxamide
CID 110084678
4-methyl-2-[(3S)-1-(1-methylpyrazole-4-carbonyl)piperidin-3-yl]-N-phenylpyrimidine-5-carboxamide
CID 92639790
N-(4-methoxyphenyl)-4-methyl-2-[1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250655
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-(2-phenylacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 92636020
N-(2-fluorophenyl)-4-methyl-2-[(3S)-1-(2-phenoxyacetyl)piperidin-3-yl]pyrimidine-5-carboxamide
CID 95806054
2-[1-(cyclopentanecarbonyl)piperidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 110084692
2-(1-benzoylpiperidin-4-yl)-4-methyl-N-phenylpyrimidine-5-carboxamide
CID 92639563
N-(4-chlorophenyl)-4-methyl-2-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250685
2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110084840
2-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640157

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide (CID 124974489) is 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide is Cc1nc([C@@H]2CCCN(C(=O)Cn3[nH]c(C)c(C)c3=O)C2)ncc1C(=O)Nc1ccccc1.
What is the InChIKey of 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide?
The InChIKey is KRARXUGZVOEOTP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N6O3/c1-15-16(2)28-30(24(15)33)14-21(31)29-11-7-8-18(13-29)22-25-12-20(17(3)26-22)23(32)27-19-9-5-4-6-10-19/h4-6,9-10,12,18,28H,7-8,11,13-14H2,1-3H3,(H,27,32)/t18-/m1/s1.
What are the key properties of 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide?
2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(4,5-dimethyl-3-oxo-1H-pyrazol-2-yl)acetyl]piperidin-3-yl]-4-methyl-N-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 124974489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).