4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide

C32H29FN8O3 — CID 57334128

IUPAC4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cncnc5)cc4n3)cc2F)cc1
InChIInChI=1S/C32H29FN8O3/c1-40(2)31(42)20-3-7-24(8-4-20)36-32(43)38-27-10-6-22(15-26(27)33)29-37-28-16-21(23-17-34-19-35-18-23)5-9-25(28)30(39-29)41-11-13-44-14-12-41/h3-10,15-19H,11-14H2,1-2H3,(H2,36,38,43)
InChIKeyIFWYLJIBPSKAKH-UHFFFAOYSA-N
MW592.64 g/mol
LogP5.08
Rot. Bonds6

About 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57334128) has the molecular formula C32H29FN8O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID57334128
Molecular FormulaC32H29FN8O3
Molecular Weight592.64 g/mol
Exact Mass592.23
IUPAC Name4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cncnc5)cc4n3)cc2F)cc1
InChIInChI=1S/C32H29FN8O3/c1-40(2)31(42)20-3-7-24(8-4-20)36-32(43)38-27-10-6-22(15-26(27)33)29-37-28-16-21(23-17-34-19-35-18-23)5-9-25(28)30(39-29)41-11-13-44-14-12-41/h3-10,15-19H,11-14H2,1-2H3,(H2,36,38,43)
InChIKeyIFWYLJIBPSKAKH-UHFFFAOYSA-N
XLogP5.08
TPSA125.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57334128) is 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cncnc5)cc4n3)cc2F)cc1.
What is the InChIKey of 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is IFWYLJIBPSKAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O3/c1-40(2)31(42)20-3-7-24(8-4-20)36-32(43)38-27-10-6-22(15-26(27)33)29-37-28-16-21(23-17-34-19-35-18-23)5-9-25(28)30(39-29)41-11-13-44-14-12-41/h3-10,15-19H,11-14H2,1-2H3,(H2,36,38,43).
What are the key properties of 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 592.64 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57334128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).