1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one

C25H32N6O2 — CID 127251089

IUPAC1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)cc1
InChIInChI=1S/C25H32N6O2/c1-25(2,19-7-9-20(33-6)10-8-19)23(32)31-12-11-17(16-31)22-21(18-13-27-30(5)15-18)14-26-24(28-22)29(3)4/h7-10,13-15,17H,11-12,16H2,1-6H3
InChIKeyAUMQQCMQEPMBPW-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.25
Rot. Bonds6

About 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one

1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one (PubChem CID 127251089) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
PubChem CID127251089
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)cc1
InChIInChI=1S/C25H32N6O2/c1-25(2,19-7-9-20(33-6)10-8-19)23(32)31-12-11-17(16-31)22-21(18-13-27-30(5)15-18)14-26-24(28-22)29(3)4/h7-10,13-15,17H,11-12,16H2,1-6H3
InChIKeyAUMQQCMQEPMBPW-UHFFFAOYSA-N
XLogP3.25
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
CID 127251077
4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 110266742
[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 92618214
1-[(3R)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92618157
1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92618158
6-[4-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 92618393
1-[4-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92618094
[3-[2-(dimethylamino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 127248713
[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
CID 125002103
2-(4-methoxyphenyl)-2-methyl-1-[(2S)-2-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]pyrrolidin-1-yl]propan-1-one
CID 92615795
4-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-5-(4-methoxyphenyl)-N,N-dimethylpyrimidin-2-amine
CID 127248675
N-[1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 124962169

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one (CID 127251089) is 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one is COc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)cc1.
What is the InChIKey of 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
The InChIKey is AUMQQCMQEPMBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-25(2,19-7-9-20(33-6)10-8-19)23(32)31-12-11-17(16-31)22-21(18-13-27-30(5)15-18)14-26-24(28-22)29(3)4/h7-10,13-15,17H,11-12,16H2,1-6H3.
What are the key properties of 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one?
1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one has a molecular weight of 448.57 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 127251089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).