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

C26H26N6O3 — CID 138580760

IUPAC5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)CCN2C(C)=O
InChIInChI=1S/C26H26N6O3/c1-15(34)32-7-5-16-10-21(23(35-3)11-22(16)32)31-25-28-6-4-20(30-25)17-8-18(12-27)24-19(9-17)26(2,14-33)13-29-24/h4,6,8-11,29,33H,5,7,13-14H2,1-3H3,(H,28,30,31)
InChIKeyXUPXLIFVEVQVNT-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.35
Rot. Bonds5

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

5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580760) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID138580760
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)CCN2C(C)=O
InChIInChI=1S/C26H26N6O3/c1-15(34)32-7-5-16-10-21(23(35-3)11-22(16)32)31-25-28-6-4-20(30-25)17-8-18(12-27)24-19(9-17)26(2,14-33)13-29-24/h4,6,8-11,29,33H,5,7,13-14H2,1-3H3,(H,28,30,31)
InChIKeyXUPXLIFVEVQVNT-UHFFFAOYSA-N
XLogP3.35
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile with MolForge

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Related Compounds

(3R)-5-[2-[5-cyano-2-(4-fluoro-1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270628
3-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxybenzamide
CID 130270664
(3R)-5-[2-[5-cyano-2-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270771
(3R)-3-(hydroxymethyl)-5-[2-[5-(hydroxymethyl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130270954
(3R)-5-[2-(5-cyano-2-cyclopropyloxyanilino)pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 130271143
US10227342, Example 21
CID 118607769
US10227342, Example 20
CID 118607824
US10227342, Example 19
CID 118607833
US10227342, Example 23
CID 118618362
5-[2-[[1-[2-(Dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580718
3-(hydroxymethyl)-5-[2-[(6-methoxy-1H-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580742
(3R)-3-(hydroxymethyl)-5-[2-[(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
CID 138580786

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580760) is 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)CCN2C(C)=O.
What is the InChIKey of 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is XUPXLIFVEVQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-15(34)32-7-5-16-10-21(23(35-3)11-22(16)32)31-25-28-6-4-20(30-25)17-8-18(12-27)24-19(9-17)26(2,14-33)13-29-24/h4,6,8-11,29,33H,5,7,13-14H2,1-3H3,(H,28,30,31).
What are the key properties of 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?
5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 470.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-acetyl-6-methoxy-2,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).