1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one

C20H25ClFN5O — CID 141459402

IUPAC1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2cc(Cl)ncn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H25ClFN5O/c1-14(2)23-12-17(15-3-5-16(22)6-4-15)20(28)27-9-7-26(8-10-27)19-11-18(21)24-13-25-19/h3-6,11,13-14,17,23H,7-10,12H2,1-2H3
InChIKeyXNFLNKAXDUIDHW-UHFFFAOYSA-N
MW405.91 g/mol
LogP2.70
Rot. Bonds6

About 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one

1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 141459402) has the molecular formula C20H25ClFN5O and a molecular weight of 405.91 g/mol. Its IUPAC name is 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one
PubChem CID141459402
Molecular FormulaC20H25ClFN5O
Molecular Weight405.91 g/mol
Exact Mass405.17
IUPAC Name1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2cc(Cl)ncn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H25ClFN5O/c1-14(2)23-12-17(15-3-5-16(22)6-4-15)20(28)27-9-7-26(8-10-27)19-11-18(21)24-13-25-19/h3-6,11,13-14,17,23H,7-10,12H2,1-2H3
InChIKeyXNFLNKAXDUIDHW-UHFFFAOYSA-N
XLogP2.70
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459370
1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2,4-dichlorophenyl)-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 141459372
(2S)-2-(4-chlorophenyl)-1-[4-[5-(3,5-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 68782573
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
(2S)-2-(4-chlorophenyl)-1-[4-(7-methylidene-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 165013010
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24783594
5-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 166879711
2-(4-chlorophenyl)-1-[4-[(5R)-7,7-difluoro-5-methyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 154558744
1-[4-(6-chloropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 55002987
(2R)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124565372
(2R)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124560021
2-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24950911

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one (CID 141459402) is 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one is CC(C)NCC(C(=O)N1CCN(c2cc(Cl)ncn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is XNFLNKAXDUIDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O/c1-14(2)23-12-17(15-3-5-16(22)6-4-15)20(28)27-9-7-26(8-10-27)19-11-18(21)24-13-25-19/h3-6,11,13-14,17,23H,7-10,12H2,1-2H3.
What are the key properties of 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one?
1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 405.91 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 141459402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).