4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C33H29F2N7O3 — CID 57334274

IUPAC4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cccnc5F)cc4n3)cc2F)cc1
InChIInChI=1S/C33H29F2N7O3/c1-41(2)32(43)20-5-9-23(10-6-20)37-33(44)39-27-12-8-22(18-26(27)34)30-38-28-19-21(24-4-3-13-36-29(24)35)7-11-25(28)31(40-30)42-14-16-45-17-15-42/h3-13,18-19H,14-17H2,1-2H3,(H2,37,39,44)
InChIKeyVLJZXYYAHAWSSU-UHFFFAOYSA-N
MW609.64 g/mol
LogP5.82
Rot. Bonds6

About 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57334274) has the molecular formula C33H29F2N7O3 and a molecular weight of 609.64 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID57334274
Molecular FormulaC33H29F2N7O3
Molecular Weight609.64 g/mol
Exact Mass609.23
IUPAC Name4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cccnc5F)cc4n3)cc2F)cc1
InChIInChI=1S/C33H29F2N7O3/c1-41(2)32(43)20-5-9-23(10-6-20)37-33(44)39-27-12-8-22(18-26(27)34)30-38-28-19-21(24-4-3-13-36-29(24)35)7-11-25(28)31(40-30)42-14-16-45-17-15-42/h3-13,18-19H,14-17H2,1-2H3,(H2,37,39,44)
InChIKeyVLJZXYYAHAWSSU-UHFFFAOYSA-N
XLogP5.82
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57334274) is 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cccnc5F)cc4n3)cc2F)cc1.
What is the InChIKey of 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is VLJZXYYAHAWSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N7O3/c1-41(2)32(43)20-5-9-23(10-6-20)37-33(44)39-27-12-8-22(18-26(27)34)30-38-28-19-21(24-4-3-13-36-29(24)35)7-11-25(28)31(40-30)42-14-16-45-17-15-42/h3-13,18-19H,14-17H2,1-2H3,(H2,37,39,44).
What are the key properties of 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 609.64 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57334274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).