4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide

C32H28F2N8O3 — CID 57335033

IUPAC4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cccnc5F)cc4n3)cn2)cc1
InChIInChI=1S/C32H28F2N8O3/c1-41(2)31(43)19-5-8-21(9-6-19)37-32(44)39-27-10-7-20(18-36-27)29-38-26-17-23(22-4-3-11-35-28(22)34)25(33)16-24(26)30(40-29)42-12-14-45-15-13-42/h3-11,16-18H,12-15H2,1-2H3,(H2,36,37,39,44)
InChIKeyUYANPVFTFXYOTF-UHFFFAOYSA-N
MW610.63 g/mol
LogP5.21
Rot. Bonds6

About 4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57335033) has the molecular formula C32H28F2N8O3 and a molecular weight of 610.63 g/mol. Its IUPAC name is 4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID57335033
Molecular FormulaC32H28F2N8O3
Molecular Weight610.63 g/mol
Exact Mass610.23
IUPAC Name4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cccnc5F)cc4n3)cn2)cc1
InChIInChI=1S/C32H28F2N8O3/c1-41(2)31(43)19-5-8-21(9-6-19)37-32(44)39-27-10-7-20(18-36-27)29-38-26-17-23(22-4-3-11-35-28(22)34)25(33)16-24(26)30(40-29)42-12-14-45-15-13-42/h3-11,16-18H,12-15H2,1-2H3,(H2,36,37,39,44)
InChIKeyUYANPVFTFXYOTF-UHFFFAOYSA-N
XLogP5.21
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57335033) is 4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cccnc5F)cc4n3)cn2)cc1.
What is the InChIKey of 4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is UYANPVFTFXYOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N8O3/c1-41(2)31(43)19-5-8-21(9-6-19)37-32(44)39-27-10-7-20(18-36-27)29-38-26-17-23(22-4-3-11-35-28(22)34)25(33)16-24(26)30(40-29)42-12-14-45-15-13-42/h3-11,16-18H,12-15H2,1-2H3,(H2,36,37,39,44).
What are the key properties of 4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 610.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57335033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).