(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

C31H38N6O — CID 138580757

About (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile

(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580757) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 138580757
• Molecular Formula: C31H38N6O
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.31
• IUPAC Name: (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile
• SMILES: CCCCCc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n1)CCN(C)CC2
• InChI: InChI=1S/C31H38N6O/c1-4-5-6-7-23-14-21-9-12-37(3)13-10-22(21)17-28(23)36-30-33-11-8-27(35-30)24-15-25(18-32)29-26(16-24)31(2,20-38)19-34-29/h8,11,14-17,34,38H,4-7,9-10,12-13,19-20H2,1-3H3,(H,33,35,36)/t31-/m1/s1
• InChIKey: KYDSPTKWRGYXDC-WJOKGBTCSA-N
• XLogP: 5.20
• TPSA: 97.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile (CID 138580757) is (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is CCCCCc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CO)CN4)n1)CCN(C)CC2.

What is the InChIKey of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

The InChIKey is KYDSPTKWRGYXDC-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H38N6O/c1-4-5-6-7-23-14-21-9-12-37(3)13-10-22(21)17-28(23)36-30-33-11-8-27(35-30)24-15-25(18-32)29-26(16-24)31(2,20-38)19-34-29/h8,11,14-17,34,38H,4-7,9-10,12-13,19-20H2,1-3H3,(H,33,35,36)/t31-/m1/s1.

What are the key properties of (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile?

(3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile has a molecular weight of 510.69 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(hydroxymethyl)-3-methyl-5-[2-[(3-methyl-8-pentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).