(3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

C26H27N7O3 — CID 138580778

About (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580778) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 138580778
• Molecular Formula: C26H27N7O3
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.22
• IUPAC Name: (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: COCCn1ccc2cc(Nc3nccc(-c4cc(C#N)c5c(c4)[C@@](C)(CO)CN5)n3)c(OC)nc21
• InChI: InChI=1S/C26H27N7O3/c1-26(15-34)14-29-22-18(13-27)10-17(11-19(22)26)20-4-6-28-25(30-20)31-21-12-16-5-7-33(8-9-35-2)23(16)32-24(21)36-3/h4-7,10-12,29,34H,8-9,14-15H2,1-3H3,(H,28,30,31)/t26-/m1/s1
• InChIKey: MXJOGHFRQKGHCJ-AREMUKBSSA-N
• XLogP: 3.44
• TPSA: 130.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580778) is (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is COCCn1ccc2cc(Nc3nccc(-c4cc(C#N)c5c(c4)[C@@](C)(CO)CN5)n3)c(OC)nc21.

What is the InChIKey of (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is MXJOGHFRQKGHCJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-26(15-34)14-29-22-18(13-27)10-17(11-19(22)26)20-4-6-28-25(30-20)31-21-12-16-5-7-33(8-9-35-2)23(16)32-24(21)36-3/h4-7,10-12,29,34H,8-9,14-15H2,1-3H3,(H,28,30,31)/t26-/m1/s1.

What are the key properties of (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

(3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 485.55 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(hydroxymethyl)-5-[2-[[6-methoxy-1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-5-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).