1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one

C25H32N6O2 — CID 127251077

IUPAC1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)(C)C(=O)N2CCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)c1
InChIInChI=1S/C25H32N6O2/c1-17-8-7-9-20(12-17)33-25(2,3)23(32)31-11-10-18(16-31)22-21(19-13-27-30(6)15-19)14-26-24(28-22)29(4)5/h7-9,12-15,18H,10-11,16H2,1-6H3
InChIKeyAERCDDMQMDDEBR-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.43
Rot. Bonds6

About 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one

1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one (PubChem CID 127251077) 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-methyl-2-(3-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
PubChem CID127251077
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-methyl-2-(3-methylphenoxy)propan-1-one
SMILESCc1cccc(OC(C)(C)C(=O)N2CCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)c1
InChIInChI=1S/C25H32N6O2/c1-17-8-7-9-20(12-17)33-25(2,3)23(32)31-11-10-18(16-31)22-21(19-13-27-30(6)15-19)14-26-24(28-22)29(4)5/h7-9,12-15,18H,10-11,16H2,1-6H3
InChIKeyAERCDDMQMDDEBR-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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-(4-methoxyphenyl)-2-methylpropan-1-one
CID 127251089
[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
CID 125002103
4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 110266742
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
3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170
1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 127248735
2-methyl-2-(3-methylphenoxy)-1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propan-1-one
CID 118785651
1-[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617378
N-[1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 124962169
1-[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92618082
[(3R)-3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 92617445

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-methyl-2-(3-methylphenoxy)propan-1-one?
The IUPAC name of 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) is 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one is Cc1cccc(OC(C)(C)C(=O)N2CCC(c3nc(N(C)C)ncc3-c3cnn(C)c3)C2)c1.
What is the InChIKey of 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one?
The InChIKey is AERCDDMQMDDEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-17-8-7-9-20(12-17)33-25(2,3)23(32)31-11-10-18(16-31)22-21(19-13-27-30(6)15-19)14-26-24(28-22)29(4)5/h7-9,12-15,18H,10-11,16H2,1-6H3.
What are the key properties of 1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one?
1-[3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one has a molecular weight of 448.57 g/mol, XLogP of 3.43, 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-methyl-2-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 127251077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).