2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide

C27H28N8O3 — CID 138580804

About 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide

2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide (PubChem CID 138580804) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 138580804
• Molecular Formula: C27H28N8O3
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide
• SMILES: COc1nc2c(ccn2CC(=O)N(C)C)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
• InChI: InChI=1S/C27H28N8O3/c1-27(15-36)14-30-23-18(12-28)9-17(10-19(23)27)20-5-7-29-26(31-20)32-21-11-16-6-8-35(13-22(37)34(2)3)24(16)33-25(21)38-4/h5-11,30,36H,13-15H2,1-4H3,(H,29,31,32)/t27-/m1/s1
• InChIKey: WCUWXJRDNBIGLE-HHHXNRCGSA-N
• XLogP: 2.88
• TPSA: 141.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide (CID 138580804) is 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide is COc1nc2c(ccn2CC(=O)N(C)C)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.

What is the InChIKey of 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide?

The InChIKey is WCUWXJRDNBIGLE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-27(15-36)14-30-23-18(12-28)9-17(10-19(23)27)20-5-7-29-26(31-20)32-21-11-16-6-8-35(13-22(37)34(2)3)24(16)33-25(21)38-4/h5-11,30,36H,13-15H2,1-4H3,(H,29,31,32)/t27-/m1/s1.

What are the key properties of 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide?

2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide has a molecular weight of 512.57 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[(3R)-7-cyano-3-(hydroxymethyl)-3-methyl-1,2-dihydroindol-5-yl]pyrimidin-2-yl]amino]-6-methoxypyrrolo[2,3-b]pyridin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 138580804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).