N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide

C33H38N6O3 — CID 155310653

About N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide

N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 155310653) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 155310653
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide
• SMILES: Cn1c(-c2ccc(NC(=O)C(C)(C)C)cc2[C@H]2CCCO2)c(-c2ccc(C(=O)N3CCCC3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C33H38N6O3/c1-33(2,3)32(41)37-22-13-14-23(24(18-22)25-8-7-17-42-25)28-26(27-29(34)35-19-36-30(27)38(28)4)20-9-11-21(12-10-20)31(40)39-15-5-6-16-39/h9-14,18-19,25H,5-8,15-17H2,1-4H3,(H,37,41)(H2,34,35,36)/t25-/m1/s1
• InChIKey: GKOLUIPXRYEFOY-RUZDIDTESA-N
• XLogP: 5.96
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide (CID 155310653) is N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide is Cn1c(-c2ccc(NC(=O)C(C)(C)C)cc2[C@H]2CCCO2)c(-c2ccc(C(=O)N3CCCC3)cc2)c2c(N)ncnc21.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide?

The InChIKey is GKOLUIPXRYEFOY-RUZDIDTESA-N. The full InChI is InChI=1S/C33H38N6O3/c1-33(2,3)32(41)37-22-13-14-23(24(18-22)25-8-7-17-42-25)28-26(27-29(34)35-19-36-30(27)38(28)4)20-9-11-21(12-10-20)31(40)39-15-5-6-16-39/h9-14,18-19,25H,5-8,15-17H2,1-4H3,(H,37,41)(H2,34,35,36)/t25-/m1/s1.

What are the key properties of N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide?

N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 566.71 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]-3-[(2R)-oxolan-2-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 155310653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).