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

C22H26N6O2 — CID 71542004

IUPAC(4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)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(-c3cnn(C)c3)cc2)n1
InChIInChI=1S/C22H26N6O2/c1-14(2)19-13-30-22(29)28(19)20-9-10-23-21(26-20)25-15(3)16-5-7-17(8-6-16)18-11-24-27(4)12-18/h5-12,14-15,19H,13H2,1-4H3,(H,23,25,26)/t15-,19+/m0/s1
InChIKeyAGSQVFXRDDNSQD-HNAYVOBHSA-N
MW406.49 g/mol
LogP4.03
Rot. Bonds6

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

(4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542004) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542004
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)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(-c3cnn(C)c3)cc2)n1
InChIInChI=1S/C22H26N6O2/c1-14(2)19-13-30-22(29)28(19)20-9-10-23-21(26-20)25-15(3)16-5-7-17(8-6-16)18-11-24-27(4)12-18/h5-12,14-15,19H,13H2,1-4H3,(H,23,25,26)/t15-,19+/m0/s1
InChIKeyAGSQVFXRDDNSQD-HNAYVOBHSA-N
XLogP4.03
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71542004) is (4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)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-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)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(-c3cnn(C)c3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is AGSQVFXRDDNSQD-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-14(2)19-13-30-22(29)28(19)20-9-10-23-21(26-20)25-15(3)16-5-7-17(8-6-16)18-11-24-27(4)12-18/h5-12,14-15,19H,13H2,1-4H3,(H,23,25,26)/t15-,19+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 406.49 g/mol, XLogP of 4.03, 6 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-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).