4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

C32H36N6O3 — CID 71231461

About 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 71231461) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 71231461
• Molecular Formula: C32H36N6O3
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.28
• IUPAC Name: 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4CO)ncnc3[nH]2)CC1
• InChI: InChI=1S/C32H36N6O3/c1-32(2,3)22-11-9-21(10-12-22)30(40)36-26-8-6-7-23(25(26)18-39)28-24-17-27(35-29(24)34-19-33-28)20-13-15-38(16-14-20)31(41)37(4)5/h6-13,17,19,39H,14-16,18H2,1-5H3,(H,36,40)(H,33,34,35)
• InChIKey: BVDAMMWKXCEZBD-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 71231461) is 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(NC(=O)c5ccc(C(C)(C)C)cc5)c4CO)ncnc3[nH]2)CC1.

What is the InChIKey of 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is BVDAMMWKXCEZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-32(2,3)22-11-9-21(10-12-22)30(40)36-26-8-6-7-23(25(26)18-39)28-24-17-27(35-29(24)34-19-33-28)20-13-15-38(16-14-20)31(41)37(4)5/h6-13,17,19,39H,14-16,18H2,1-5H3,(H,36,40)(H,33,34,35).

What are the key properties of 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(4-tert-butylbenzoyl)amino]-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 71231461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).