(4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C23H28N6O2 — CID 90347622

IUPAC(4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cc(C)n(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)n1
InChIInChI=1S/C23H28N6O2/c1-14(2)20-13-31-23(30)28(20)21-10-11-24-22(26-21)25-17(5)18-6-8-19(9-7-18)29-16(4)12-15(3)27-29/h6-12,14,17,20H,13H2,1-5H3,(H,24,25,26)/t17?,20-/m1/s1
InChIKeyXSGRBOJGLZRZNT-UUSAFJCLSA-N
MW420.52 g/mol
LogP4.43
Rot. Bonds6

About (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90347622) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90347622
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cc(C)n(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)n1
InChIInChI=1S/C23H28N6O2/c1-14(2)20-13-31-23(30)28(20)21-10-11-24-22(26-21)25-17(5)18-6-8-19(9-7-18)29-16(4)12-15(3)27-29/h6-12,14,17,20H,13H2,1-5H3,(H,24,25,26)/t17?,20-/m1/s1
InChIKeyXSGRBOJGLZRZNT-UUSAFJCLSA-N
XLogP4.43
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1-methylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
CID 51355620
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
(4S)-4-methyl-3-[2-[[5-methyl-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]-1,3-oxazolidin-2-one
CID 162747827
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[2-(morpholin-4-yl)pyridin-4-yl]pyrimidin-4-yl]acetamide
CID 25138085
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 11
CID 118128775
1-[3-[4-[(5-Amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]pyrrolidin-1-yl]ethanone
CID 56593838
(S)-1-ethyl-3-(4-(1-methyl-7-(3-methylmorpholino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl)urea
CID 51039139
6-(4-(1H-Pyrazol-1-yl)phenyl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-imidazo[4,5-b]pyrazin-2(3H)-one
CID 57396034
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489859
(4S)-3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489879

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90347622) is (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1cc(C)n(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is XSGRBOJGLZRZNT-UUSAFJCLSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-14(2)20-13-31-23(30)28(20)21-10-11-24-22(26-21)25-17(5)18-6-8-19(9-7-18)29-16(4)12-15(3)27-29/h6-12,14,17,20H,13H2,1-5H3,(H,24,25,26)/t17?,20-/m1/s1.
What are the key properties of (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 420.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).