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

C33H30FN7O3 — CID 57333969

IUPAC4-[[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)cc2)cc1
InChIInChI=1S/C33H30FN7O3/c1-40(2)32(42)22-7-12-25(13-8-22)37-33(43)36-24-10-5-21(6-11-24)30-38-28-20-23(26-4-3-15-35-29(26)34)9-14-27(28)31(39-30)41-16-18-44-19-17-41/h3-15,20H,16-19H2,1-2H3,(H2,36,37,43)
InChIKeyDNIVWEZJZMCECP-UHFFFAOYSA-N
MW591.65 g/mol
LogP5.68
Rot. Bonds6

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

4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57333969) has the molecular formula C33H30FN7O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID57333969
Molecular FormulaC33H30FN7O3
Molecular Weight591.65 g/mol
Exact Mass591.24
IUPAC Name4-[[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)cc2)cc1
InChIInChI=1S/C33H30FN7O3/c1-40(2)32(42)22-7-12-25(13-8-22)37-33(43)36-24-10-5-21(6-11-24)30-38-28-20-23(26-4-3-15-35-29(26)34)9-14-27(28)31(39-30)41-16-18-44-19-17-41/h3-15,20H,16-19H2,1-2H3,(H2,36,37,43)
InChIKeyDNIVWEZJZMCECP-UHFFFAOYSA-N
XLogP5.68
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 55.68
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-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57333969) is 4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[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)cc2)cc1.
What is the InChIKey of 4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is DNIVWEZJZMCECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O3/c1-40(2)32(42)22-7-12-25(13-8-22)37-33(43)36-24-10-5-21(6-11-24)30-38-28-20-23(26-4-3-15-35-29(26)34)9-14-27(28)31(39-30)41-16-18-44-19-17-41/h3-15,20H,16-19H2,1-2H3,(H2,36,37,43).
What are the key properties of 4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 591.65 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57333969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).