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

C24H27N7O3 — CID 130268908

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

3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130268908) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 130268908
• Molecular Formula: C24H27N7O3
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.22
• IUPAC Name: 3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: COCCNc1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)c(OC)n1
• InChI: InChI=1S/C24H27N7O3/c1-24(14-32)13-28-21-16(12-25)10-15(11-17(21)24)18-6-7-27-23(29-18)30-19-4-5-20(26-8-9-33-2)31-22(19)34-3/h4-7,10-11,28,32H,8-9,13-14H2,1-3H3,(H,26,31)(H,27,29,30)
• InChIKey: KLYKQFFEFLTICG-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 137.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130268908) is 3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

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

The canonical SMILES for 3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is COCCNc1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n2)c(OC)n1.

What is the InChIKey of 3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is KLYKQFFEFLTICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-24(14-32)13-28-21-16(12-25)10-15(11-17(21)24)18-6-7-27-23(29-18)30-19-4-5-20(26-8-9-33-2)31-22(19)34-3/h4-7,10-11,28,32H,8-9,13-14H2,1-3H3,(H,26,31)(H,27,29,30).

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

3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 461.53 g/mol, XLogP of 2.90, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-5-[2-[[2-methoxy-6-(2-methoxyethylamino)-3-pyridinyl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130268908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).