(5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one

C24H30F2N6O2 — CID 90460178

IUPAC(5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one
SMILESCC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)CC[C@H]4C)n3)cc2F)CC1
InChIInChI=1S/C24H30F2N6O2/c1-15-4-7-22(34)32(15)23-21(26)13-27-24(29-23)28-16(2)18-5-6-19(20(25)12-18)14-30-8-10-31(11-9-30)17(3)33/h5-6,12-13,15-16H,4,7-11,14H2,1-3H3,(H,27,28,29)/t15-,16+/m1/s1
InChIKeyHOJWAFJTQSVOBA-CVEARBPZSA-N
MW472.54 g/mol
LogP3.11
Rot. Bonds6

About (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one

(5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one (PubChem CID 90460178) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one
PubChem CID90460178
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name(5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one
SMILESCC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)CC[C@H]4C)n3)cc2F)CC1
InChIInChI=1S/C24H30F2N6O2/c1-15-4-7-22(34)32(15)23-21(26)13-27-24(29-23)28-16(2)18-5-6-19(20(25)12-18)14-30-8-10-31(11-9-30)17(3)33/h5-6,12-13,15-16H,4,7-11,14H2,1-3H3,(H,27,28,29)/t15-,16+/m1/s1
InChIKeyHOJWAFJTQSVOBA-CVEARBPZSA-N
XLogP3.11
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one with MolForge

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Related Compounds

(5S)-1-[5-fluoro-2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-5-methylpyrrolidin-2-one
CID 90458661
(4R)-3-[2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1R)-1-hydroxypropyl]-1,3-oxazolidin-2-one
CID 134274481
8-[(1S)-1-cyclopropylethyl]-2-[[(1S)-1-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-fluorophenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-7-one;methane
CID 158285722
(4S)-3-[2-[[(1S)-1-[4-[(4-amino-4-methylpiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-hydroxy-4-methyl-1,3-oxazolidin-2-one
CID 118900549
tert-butyl N-[1-[[4-[(1S)-1-[[4-[(4S)-4-cyclopropyl-4-methyl-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]-2-fluorophenyl]methyl]piperidin-4-yl]-N-methylcarbamate
CID 118894460
N-cyclohexyl-2-fluoro-4-[(1S)-1-[[5-fluoro-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 89479107
3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 129287708
1-ethyl-7-[[(1S)-1-[3-fluoro-4-(hydroxymethyl)phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 126540022
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine
CID 141362563
1-[4-[4-[[(3S)-3,6-dimethyl-1,1-dioxothiazinan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone;pyrimidine
CID 144883341
4-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-propan-2-yl-5-pyridin-3-ylpyrimidin-2-amine
CID 46953915

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one?
The IUPAC name of (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one (CID 90460178) is (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one?
The canonical SMILES for (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one is CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)CC[C@H]4C)n3)cc2F)CC1.
What is the InChIKey of (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one?
The InChIKey is HOJWAFJTQSVOBA-CVEARBPZSA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-15-4-7-22(34)32(15)23-21(26)13-27-24(29-23)28-16(2)18-5-6-19(20(25)12-18)14-30-8-10-31(11-9-30)17(3)33/h5-6,12-13,15-16H,4,7-11,14H2,1-3H3,(H,27,28,29)/t15-,16+/m1/s1.
What are the key properties of (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one?
(5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one has a molecular weight of 472.54 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-[[(1S)-1-[4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]-5-fluoropyrimidin-4-yl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 90460178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).