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

C31H33FN6O3 — CID 71230906

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

4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 71230906) has the molecular formula C31H33FN6O3 and a molecular weight of 556.64 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]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide.

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]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 71230906
• Molecular Formula: C31H33FN6O3
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.26
• IUPAC Name: 4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: Cc1c(NC(=O)c2ccc(OC(C)C)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=O)N(C)C)CC3)cc12
• InChI: InChI=1S/C31H33FN6O3/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)31(40)37(4)5/h6-10,14-18H,11-13H2,1-5H3,(H,36,39)(H,33,34,35)
• InChIKey: AWMQABFYTUZIJL-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

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]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 71230906) is 4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]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-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]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-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is Cc1c(NC(=O)c2ccc(OC(C)C)cc2)cc(F)cc1-c1ncnc2[nH]c(C3=CCN(C(=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]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is AWMQABFYTUZIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O3/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)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]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-[5-fluoro-2-methyl-3-[(4-propan-2-yloxybenzoyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 71230906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).