3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one

C36H45N5O — CID 123591671

About 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one

3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one (PubChem CID 123591671) has the molecular formula C36H45N5O and a molecular weight of 563.79 g/mol. Its IUPAC name is 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one.

Molecular Properties

• Compound Name: 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one
• PubChem CID: 123591671
• Molecular Formula: C36H45N5O
• Molecular Weight: 563.79 g/mol
• Exact Mass: 563.36
• IUPAC Name: 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one
• SMILES: C=CC=C(C)C=C(CC(C)CC(=O)c1cc2cc(Nc3nccc(C4=CCC(C)C=N4)n3)cc(C)c2[nH]1)C(C)CCC
• InChI: InChI=1S/C36H45N5O/c1-8-10-23(3)16-28(26(6)11-9-2)17-25(5)18-34(42)33-21-29-20-30(19-27(7)35(29)40-33)39-36-37-15-14-32(41-36)31-13-12-24(4)22-38-31/h8,10,13-16,19-22,24-26,40H,1,9,11-12,17-18H2,2-7H3,(H,37,39,41)
• InChIKey: MYJYBCKPQPQTFZ-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.79
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one?

The IUPAC name of 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one (CID 123591671) is 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one.

What is the SMILES notation for 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one?

The canonical SMILES for 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one is C=CC=C(C)C=C(CC(C)CC(=O)c1cc2cc(Nc3nccc(C4=CCC(C)C=N4)n3)cc(C)c2[nH]1)C(C)CCC.

What is the InChIKey of 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one?

The InChIKey is MYJYBCKPQPQTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O/c1-8-10-23(3)16-28(26(6)11-9-2)17-25(5)18-34(42)33-21-29-20-30(19-27(7)35(29)40-33)39-36-37-15-14-32(41-36)31-13-12-24(4)22-38-31/h8,10,13-16,19-22,24-26,40H,1,9,11-12,17-18H2,2-7H3,(H,37,39,41).

What are the key properties of 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one?

3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one has a molecular weight of 563.79 g/mol, XLogP of 9.56, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-1-[7-methyl-5-[[4-(3-methyl-3,4-dihydropyridin-6-yl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-5-pentan-2-yldeca-5,7,9-trien-1-one is sourced from PubChem (CID 123591671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).