(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C26H33FN4O4 — CID 160979937

IUPAC(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)CC3CCC(O)CC3)c(F)c2)n1
InChIInChI=1S/C26H33FN4O4/c1-15(2)22-14-35-26(34)31(22)24-10-11-28-25(30-24)29-16(3)18-6-9-20(21(27)13-18)23(33)12-17-4-7-19(32)8-5-17/h6,9-11,13,15-17,19,22,32H,4-5,7-8,12,14H2,1-3H3,(H,28,29,30)/t16-,17?,19?,22+/m0/s1
InChIKeySZJLWNCJCKBSDU-YJBOJQDKSA-N
MW484.57 g/mol
LogP4.89
Rot. Bonds8

About (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 160979937) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID160979937
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)CC3CCC(O)CC3)c(F)c2)n1
InChIInChI=1S/C26H33FN4O4/c1-15(2)22-14-35-26(34)31(22)24-10-11-28-25(30-24)29-16(3)18-6-9-20(21(27)13-18)23(33)12-17-4-7-19(32)8-5-17/h6,9-11,13,15-17,19,22,32H,4-5,7-8,12,14H2,1-3H3,(H,28,29,30)/t16-,17?,19?,22+/m0/s1
InChIKeySZJLWNCJCKBSDU-YJBOJQDKSA-N
XLogP4.89
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

2-fluoro-N-(4-hydroxycyclohexyl)-4-[1-[[4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]ethyl]benzamide
CID 78104823
2-fluoro-N-[(1R,2R)-2-hydroxycyclohexyl]-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
CID 89489947
3-[2-[[(1S)-1-(2-fluoro-4-propan-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479054
3-[2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90343304
(4S)-3-[2-[1-(3,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479370
3-[2-[1-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 123270812
(4S)-3-[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730222
2-chloro-N-cyclopentyl-4-[(1S)-1-[[4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]benzamide
CID 71542388
(4S)-3-[2-[[(1S)-1-[4-(hydroxymethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730160
(4S)-4-propan-2-yl-3-[2-[1-(4-pyrrol-1-ylphenyl)ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489799
(4S)-3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 86730231
3-[2-[[(1S)-1-(4-benzoylphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479420

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 160979937) is (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(=O)CC3CCC(O)CC3)c(F)c2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is SZJLWNCJCKBSDU-YJBOJQDKSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-15(2)22-14-35-26(34)31(22)24-10-11-28-25(30-24)29-16(3)18-6-9-20(21(27)13-18)23(33)12-17-4-7-19(32)8-5-17/h6,9-11,13,15-17,19,22,32H,4-5,7-8,12,14H2,1-3H3,(H,28,29,30)/t16-,17?,19?,22+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 484.57 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[3-fluoro-4-[2-(4-hydroxycyclohexyl)acetyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 160979937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).