(4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C23H28N6O2 — CID 89490096

IUPAC(4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1c([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cnn1Cc1ccccc1
InChIInChI=1S/C23H28N6O2/c1-15(2)20-14-31-23(30)29(20)21-10-11-24-22(27-21)26-16(3)19-12-25-28(17(19)4)13-18-8-6-5-7-9-18/h5-12,15-16,20H,13-14H2,1-4H3,(H,24,26,27)/t16-,20+/m0/s1
InChIKeyPFXVGBNNSSUBKO-OXJNMPFZSA-N
MW420.52 g/mol
LogP4.18
Rot. Bonds7

About (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89490096) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89490096
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1c([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cnn1Cc1ccccc1
InChIInChI=1S/C23H28N6O2/c1-15(2)20-14-31-23(30)29(20)21-10-11-24-22(27-21)26-16(3)19-12-25-28(17(19)4)13-18-8-6-5-7-9-18/h5-12,15-16,20H,13-14H2,1-4H3,(H,24,26,27)/t16-,20+/m0/s1
InChIKeyPFXVGBNNSSUBKO-OXJNMPFZSA-N
XLogP4.18
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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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
8-[[[1-(2-Fluorophenyl)pyrazol-3-yl]amino]methyl]-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 24994659
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
(S)-1-ethyl-3-(4-(1-methyl-7-(3-methylmorpholino)-1H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl)urea
CID 51039139
(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
(4S)-3-[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490086

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89490096) is (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)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-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1c([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cnn1Cc1ccccc1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PFXVGBNNSSUBKO-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-15(2)20-14-31-23(30)29(20)21-10-11-24-22(27-21)26-16(3)19-12-25-28(17(19)4)13-18-8-6-5-7-9-18/h5-12,15-16,20H,13-14H2,1-4H3,(H,24,26,27)/t16-,20+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 420.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(1-benzyl-5-methylpyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).