6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide

C33H26FN5O3 — CID 126617652

About 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide

6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 126617652) has the molecular formula C33H26FN5O3 and a molecular weight of 559.60 g/mol. Its IUPAC name is 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide
• PubChem CID: 126617652
• Molecular Formula: C33H26FN5O3
• Molecular Weight: 559.60 g/mol
• Exact Mass: 559.20
• IUPAC Name: 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C3CC3)ccc2n1C
• InChI: InChI=1S/C33H26FN5O3/c1-18-28(30(40)23-14-21(19-8-9-19)10-12-26(23)39(18)2)32(41)38-22-11-13-27(25(34)15-22)42-33-29-24(20-6-4-3-5-7-20)16-35-31(29)36-17-37-33/h3-7,10-17,19H,8-9H2,1-2H3,(H,38,41)(H,35,36,37)
• InChIKey: QTMDWYUZLHXCCY-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.60
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The IUPAC name of 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide (CID 126617652) is 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The canonical SMILES for 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide is Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(C3CC3)ccc2n1C.

What is the InChIKey of 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

The InChIKey is QTMDWYUZLHXCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN5O3/c1-18-28(30(40)23-14-21(19-8-9-19)10-12-26(23)39(18)2)32(41)38-22-11-13-27(25(34)15-22)42-33-29-24(20-6-4-3-5-7-20)16-35-31(29)36-17-37-33/h3-7,10-17,19H,8-9H2,1-2H3,(H,38,41)(H,35,36,37).

What are the key properties of 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide?

6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 559.60 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-N-[3-fluoro-4-[(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-1,2-dimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 126617652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).