[4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate

C31H33FN6O4 — CID 118305750

About [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate

[4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate (PubChem CID 118305750) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
• PubChem CID: 118305750
• Molecular Formula: C31H33FN6O4
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.25
• IUPAC Name: [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate
• SMILES: Cc1c(NC(=O)c2ccc(OC(C)C)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(OC(=O)N(C)C)CC3)cc12
• InChI: InChI=1S/C31H33FN6O4/c1-18(2)41-23-8-6-21(7-9-23)30(39)36-26-15-22(32)14-24(19(26)3)28-25-16-27(35-29(25)34-17-33-28)20-10-12-38(13-11-20)42-31(40)37(4)5/h6-10,14-18H,11-13H2,1-5H3,(H,36,39)(H,33,34,35)
• InChIKey: SZSWMCSXUIOMKJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The IUPAC name of [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate (CID 118305750) is [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The canonical SMILES for [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate is Cc1c(NC(=O)c2ccc(OC(C)C)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(OC(=O)N(C)C)CC3)cc12.

What is the InChIKey of [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

The InChIKey is SZSWMCSXUIOMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-18(2)41-23-8-6-21(7-9-23)30(39)36-26-15-22(32)14-24(19(26)3)28-25-16-27(35-29(25)34-17-33-28)20-10-12-38(13-11-20)42-31(40)37(4)5/h6-10,14-18H,11-13H2,1-5H3,(H,36,39)(H,33,34,35).

What are the key properties of [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate?

[4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate has a molecular weight of 572.64 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 118305750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).