N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide

C23H28N6O2 — CID 44589997

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cccc(CO[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C23H28N6O2/c1-15-10-16(2)29(27-15)23-25-21(12-22(26-23)24-17(3)30)19-7-5-6-18(11-19)14-31-20-8-9-28(4)13-20/h5-7,10-12,20H,8-9,13-14H2,1-4H3,(H,24,25,26,30)/t20-/m0/s1
InChIKeyHQGPRKKHKJMXJP-FQEVSTJZSA-N
MW420.52 g/mol
LogP3.13
Rot. Bonds6

About N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide

N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide (PubChem CID 44589997) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide
PubChem CID44589997
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide
SMILESCC(=O)Nc1cc(-c2cccc(CO[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIInChI=1S/C23H28N6O2/c1-15-10-16(2)29(27-15)23-25-21(12-22(26-23)24-17(3)30)19-7-5-6-18(11-19)14-31-20-8-9-28(4)13-20/h5-7,10-12,20H,8-9,13-14H2,1-4H3,(H,24,25,26,30)/t20-/m0/s1
InChIKeyHQGPRKKHKJMXJP-FQEVSTJZSA-N
XLogP3.13
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-fluoro-5-(1-methylpyrrolidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 25110630
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(1-methylpiperidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589945
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-fluoro-5-(1-methylpyrrolidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44590096
(R)-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-((1-methylpyrrolidin-3-yloxy)methyl)phenyl)pyrimidin-4-yl)acetamide
CID 44589996
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(2-methoxyphenyl)pyrimidin-4-yl)acetamide
CID 44589759
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(4-methoxyphenyl)pyrimidin-4-yl)acetamide
CID 44589796
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(2-(dimethylamino)ethoxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589890
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(1-methylpyrrolidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589891
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(1-ethylpyrrolidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589942
N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(1-isopropylpyrrolidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589943
(R)-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(1-methylpyrrolidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589994
(S)-N-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(3-(1-methylpyrrolidin-3-yloxy)phenyl)pyrimidin-4-yl)acetamide
CID 44589995

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide (CID 44589997) is N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide is CC(=O)Nc1cc(-c2cccc(CO[C@H]3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide?
The InChIKey is HQGPRKKHKJMXJP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15-10-16(2)29(27-15)23-25-21(12-22(26-23)24-17(3)30)19-7-5-6-18(11-19)14-31-20-8-9-28(4)13-20/h5-7,10-12,20H,8-9,13-14H2,1-4H3,(H,24,25,26,30)/t20-/m0/s1.
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide has a molecular weight of 420.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)-6-[3-[[(3S)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 44589997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).