(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

C25H27N5O3 — CID 130270954

IUPAC(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(C)Oc1ccc(CO)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C25H27N5O3/c1-15(2)33-22-5-4-16(12-31)8-21(22)30-24-27-7-6-20(29-24)17-9-18(11-26)23-19(10-17)25(3,14-32)13-28-23/h4-10,15,28,31-32H,12-14H2,1-3H3,(H,27,29,30)/t25-/m1/s1
InChIKeyRISSKZZAQYAEKW-RUZDIDTESA-N
MW445.52 g/mol
LogP3.71
Rot. Bonds7

About (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130270954) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130270954
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCC(C)Oc1ccc(CO)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C25H27N5O3/c1-15(2)33-22-5-4-16(12-31)8-21(22)30-24-27-7-6-20(29-24)17-9-18(11-26)23-19(10-17)25(3,14-32)13-28-23/h4-10,15,28,31-32H,12-14H2,1-3H3,(H,27,29,30)/t25-/m1/s1
InChIKeyRISSKZZAQYAEKW-RUZDIDTESA-N
XLogP3.71
TPSA123.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130270954) is (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is CC(C)Oc1ccc(CO)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.
What is the InChIKey of (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is RISSKZZAQYAEKW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15(2)33-22-5-4-16(12-31)8-21(22)30-24-27-7-6-20(29-24)17-9-18(11-26)23-19(10-17)25(3,14-32)13-28-23/h4-10,15,28,31-32H,12-14H2,1-3H3,(H,27,29,30)/t25-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130270954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).