tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate

C30H41N7O3 — CID 90053092

About tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate

tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate (PubChem CID 90053092) has the molecular formula C30H41N7O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate
• PubChem CID: 90053092
• Molecular Formula: C30H41N7O3
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.33
• IUPAC Name: tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate
• SMILES: CCCCN(CC(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1NCCC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H41N7O3/c1-6-8-19-37(29(39)40-30(3,4)5)22-26(38)32-18-11-9-10-12-24-21-34-28(36-27(24)33-17-7-2)35-25-15-13-23(20-31)14-16-25/h13-16,21H,6-9,11,17-19,22H2,1-5H3,(H,32,38)(H2,33,34,35,36)
• InChIKey: VYBKEEHTQDDEMQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 132.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate (CID 90053092) is tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate is CCCCN(CC(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1NCCC)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate?

The InChIKey is VYBKEEHTQDDEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3/c1-6-8-19-37(29(39)40-30(3,4)5)22-26(38)32-18-11-9-10-12-24-21-34-28(36-27(24)33-17-7-2)35-25-15-13-23(20-31)14-16-25/h13-16,21H,6-9,11,17-19,22H2,1-5H3,(H,32,38)(H2,33,34,35,36).

What are the key properties of tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate?

tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate has a molecular weight of 547.70 g/mol, XLogP of 5.20, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-butyl-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 90053092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).