1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol

C23H27N7O — CID 71698379

IUPAC1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C23H27N7O/c1-14-16(3)28(4)21-6-5-18(9-20(14)21)25-23-24-8-7-22(26-23)30-11-17(15(2)27-30)10-29-12-19(31)13-29/h5-9,11,19,31H,10,12-13H2,1-4H3,(H,24,25,26)
InChIKeyWVDKJJLIGILVRJ-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.00
Rot. Bonds5

About 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol

1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol (PubChem CID 71698379) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
PubChem CID71698379
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1
InChIInChI=1S/C23H27N7O/c1-14-16(3)28(4)21-6-5-18(9-20(14)21)25-23-24-8-7-22(26-23)30-11-17(15(2)27-30)10-29-12-19(31)13-29/h5-9,11,19,31H,10,12-13H2,1-4H3,(H,24,25,26)
InChIKeyWVDKJJLIGILVRJ-UHFFFAOYSA-N
XLogP3.00
TPSA84.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol (CID 71698379) is 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1.
What is the InChIKey of 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
The InChIKey is WVDKJJLIGILVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-14-16(3)28(4)21-6-5-18(9-20(14)21)25-23-24-8-7-22(26-23)30-11-17(15(2)27-30)10-29-12-19(31)13-29/h5-9,11,19,31H,10,12-13H2,1-4H3,(H,24,25,26).
What are the key properties of 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol?
1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol has a molecular weight of 417.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol is sourced from PubChem (CID 71698379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).