1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one

C24H29FN6O — CID 92618158

IUPAC1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCN(C)c1ncc(-c2cnn(C)c2)c([C@H]2CCCN(C(=O)CCc3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H29FN6O/c1-29(2)24-26-14-21(19-13-27-30(3)15-19)23(28-24)18-5-4-12-31(16-18)22(32)11-8-17-6-9-20(25)10-7-17/h6-7,9-10,13-15,18H,4-5,8,11-12,16H2,1-3H3/t18-/m0/s1
InChIKeyWSXOTFGCCFNLIE-SFHVURJKSA-N
MW436.54 g/mol
LogP3.42
Rot. Bonds6

About 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one

1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one (PubChem CID 92618158) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
PubChem CID92618158
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
SMILESCN(C)c1ncc(-c2cnn(C)c2)c([C@H]2CCCN(C(=O)CCc3ccc(F)cc3)C2)n1
InChIInChI=1S/C24H29FN6O/c1-29(2)24-26-14-21(19-13-27-30(3)15-19)23(28-24)18-5-4-12-31(16-18)22(32)11-8-17-6-9-20(25)10-7-17/h6-7,9-10,13-15,18H,4-5,8,11-12,16H2,1-3H3/t18-/m0/s1
InChIKeyWSXOTFGCCFNLIE-SFHVURJKSA-N
XLogP3.42
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92618157
cyclopentyl-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110266500
1-[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617358
4-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-N,N-dimethyl-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 110266742
1-[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 127248734
[(3R)-3-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]piperidin-1-yl]-[6-(1-methylpyrazol-4-yl)-2-pyridinyl]methanone
CID 125002103
3-[2-(dimethylamino)-4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]pyrimidin-5-yl]benzamide
CID 129360745
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 92617388
3-chloro-1-[3-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 175658170
[2-[(3R)-3-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-2-oxoethyl] acetate
CID 124966477
[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110266569
[(3R)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 92617549

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one (CID 92618158) is 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one is CN(C)c1ncc(-c2cnn(C)c2)c([C@H]2CCCN(C(=O)CCc3ccc(F)cc3)C2)n1.
What is the InChIKey of 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
The InChIKey is WSXOTFGCCFNLIE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-29(2)24-26-14-21(19-13-27-30(3)15-19)23(28-24)18-5-4-12-31(16-18)22(32)11-8-17-6-9-20(25)10-7-17/h6-7,9-10,13-15,18H,4-5,8,11-12,16H2,1-3H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one?
1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one has a molecular weight of 436.54 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 92618158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).