3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde

C29H39N5O4 — CID 143792937

About 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde

3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde (PubChem CID 143792937) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde
• PubChem CID: 143792937
• Molecular Formula: C29H39N5O4
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.30
• IUPAC Name: 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CC(C(=O)N2CCc3ccccc32)CN(C=O)C1
• InChI: InChI=1S/C29H39N5O4/c1-29(2,3)28-31-16-23(26(32-28)30-11-7-13-38-4)25(36)15-20-14-22(18-33(17-20)19-35)27(37)34-12-10-21-8-5-6-9-24(21)34/h5-6,8-9,16,19-20,22H,7,10-15,17-18H2,1-4H3,(H,30,31,32)
• InChIKey: RRZBGPQKPHYPMZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde?

The IUPAC name of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde (CID 143792937) is 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde.

What is the SMILES notation for 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde?

The canonical SMILES for 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde is COCCCNc1nc(C(C)(C)C)ncc1C(=O)CC1CC(C(=O)N2CCc3ccccc32)CN(C=O)C1.

What is the InChIKey of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde?

The InChIKey is RRZBGPQKPHYPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-29(2,3)28-31-16-23(26(32-28)30-11-7-13-38-4)25(36)15-20-14-22(18-33(17-20)19-35)27(37)34-12-10-21-8-5-6-9-24(21)34/h5-6,8-9,16,19-20,22H,7,10-15,17-18H2,1-4H3,(H,30,31,32).

What are the key properties of 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde?

3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde has a molecular weight of 521.66 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-tert-butyl-4-(3-methoxypropylamino)pyrimidin-5-yl]-2-oxoethyl]-5-(2,3-dihydroindole-1-carbonyl)piperidine-1-carbaldehyde is sourced from PubChem (CID 143792937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).