1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one

C22H28ClN3O — CID 159444909

IUPAC1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C22H28ClN3O/c1-15-13-17(19-9-11-24-21(23)25-19)6-5-16(15)7-8-20(27)26-12-10-18(14-26)22(2,3)4/h5-6,9,11,13,18H,7-8,10,12,14H2,1-4H3
InChIKeyJFFHGGVXAOQZLM-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.93
Rot. Bonds4

About 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one

1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one (PubChem CID 159444909) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one
PubChem CID159444909
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)C1
InChIInChI=1S/C22H28ClN3O/c1-15-13-17(19-9-11-24-21(23)25-19)6-5-16(15)7-8-20(27)26-12-10-18(14-26)22(2,3)4/h5-6,9,11,13,18H,7-8,10,12,14H2,1-4H3
InChIKeyJFFHGGVXAOQZLM-UHFFFAOYSA-N
XLogP4.93
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-tert-butylpyrrolidin-1-yl)-3-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 159027786
[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
CID 174914574
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 124611243
3-(2,4-dimethylphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119488419
tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
CID 86603296
1-(3-tert-butylpyrrolidin-1-yl)-3-(1,3-thiazol-5-yl)propan-1-one
CID 146124213
1-[(3S)-3-aminopiperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 124628215
(3-tert-butylpyrrolidin-1-yl)-(2,6-dichloro-4-pyridinyl)methanone
CID 113415062
3-[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 161016331
N-[[4-[2-[[1-amino-3-[(3S)-1-methylpyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-tert-butylpyrrolidine-1-carboxamide
CID 167622445
tert-butyl (3S,4S)-3-fluoro-4-[4-[[4-[3-methyl-4-[3-oxo-3-(3-propan-2-yloxyazetidin-1-yl)propyl]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;3-[4-[2-[[1-[(3S,4S)-3-fluoropiperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(3-propan-2-yloxyazetidin-1-yl)propan-1-one
CID 158347556
N-[4-[4-[3-(5-tert-butyl-1,3-oxazol-2-yl)-3-oxopropyl]-3-methylphenyl]-2-pyridinyl]cyclopropanecarboxamide
CID 167679607

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one?
The IUPAC name of 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one (CID 159444909) is 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one.
What is the SMILES notation for 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one?
The canonical SMILES for 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one is Cc1cc(-c2ccnc(Cl)n2)ccc1CCC(=O)N1CCC(C(C)(C)C)C1.
What is the InChIKey of 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one?
The InChIKey is JFFHGGVXAOQZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-15-13-17(19-9-11-24-21(23)25-19)6-5-16(15)7-8-20(27)26-12-10-18(14-26)22(2,3)4/h5-6,9,11,13,18H,7-8,10,12,14H2,1-4H3.
What are the key properties of 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one?
1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one has a molecular weight of 385.94 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylpyrrolidin-1-yl)-3-[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]propan-1-one is sourced from PubChem (CID 159444909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).