(4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol

C22H24ClN7O2 — CID 118022801

IUPAC(4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1C[C@H](O)CO1
InChIInChI=1S/C22H24ClN7O2/c1-13-15(9-29-11-17(31)12-32-29)10-30(27-13)20-6-7-24-22(26-20)25-16-4-5-19-18(8-16)21(23)14(2)28(19)3/h4-8,10,17,31H,9,11-12H2,1-3H3,(H,24,25,26)/t17-/m0/s1
InChIKeyNYENOWAOSWSSCL-KRWDZBQOSA-N
MW453.93 g/mol
LogP3.28
Rot. Bonds5

About (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol

(4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol (PubChem CID 118022801) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol.

Molecular Properties

Compound Name(4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol
PubChem CID118022801
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name(4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1C[C@H](O)CO1
InChIInChI=1S/C22H24ClN7O2/c1-13-15(9-29-11-17(31)12-32-29)10-30(27-13)20-6-7-24-22(26-20)25-16-4-5-19-18(8-16)21(23)14(2)28(19)3/h4-8,10,17,31H,9,11-12H2,1-3H3,(H,24,25,26)/t17-/m0/s1
InChIKeyNYENOWAOSWSSCL-KRWDZBQOSA-N
XLogP3.28
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol?
The IUPAC name of (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol (CID 118022801) is (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol.
What is the SMILES notation for (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol?
The canonical SMILES for (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1C[C@H](O)CO1.
What is the InChIKey of (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol?
The InChIKey is NYENOWAOSWSSCL-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-13-15(9-29-11-17(31)12-32-29)10-30(27-13)20-6-7-24-22(26-20)25-16-4-5-19-18(8-16)21(23)14(2)28(19)3/h4-8,10,17,31H,9,11-12H2,1-3H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol?
(4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol has a molecular weight of 453.93 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]-1,2-oxazolidin-4-ol is sourced from PubChem (CID 118022801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).