3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

C24H22N6O2 — CID 138580742

IUPAC3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1cc2[nH]ccc2cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C24H22N6O2/c1-24(13-31)12-28-22-16(11-25)7-15(8-17(22)24)18-4-6-27-23(29-18)30-20-9-14-3-5-26-19(14)10-21(20)32-2/h3-10,26,28,31H,12-13H2,1-2H3,(H,27,29,30)
InChIKeyVXEUPCQOYKTAMY-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.92
Rot. Bonds5

About 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580742) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580742
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1cc2[nH]ccc2cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1
InChIInChI=1S/C24H22N6O2/c1-24(13-31)12-28-22-16(11-25)7-15(8-17(22)24)18-4-6-27-23(29-18)30-20-9-14-3-5-26-19(14)10-21(20)32-2/h3-10,26,28,31H,12-13H2,1-2H3,(H,27,29,30)
InChIKeyVXEUPCQOYKTAMY-UHFFFAOYSA-N
XLogP3.92
TPSA118.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580742) is 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1cc2[nH]ccc2cc1Nc1nccc(-c2cc(C#N)c3c(c2)C(C)(CO)CN3)n1.
What is the InChIKey of 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is VXEUPCQOYKTAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-24(13-31)12-28-22-16(11-25)7-15(8-17(22)24)18-4-6-27-23(29-18)30-20-9-14-3-5-26-19(14)10-21(20)32-2/h3-10,26,28,31H,12-13H2,1-2H3,(H,27,29,30).
What are the key properties of 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 426.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).