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

C33H31FN8O4 — CID 57334724

IUPAC4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCOc1ncc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5)c(F)c4)nc3c2)cn1
InChIInChI=1S/C33H31FN8O4/c1-41(2)31(43)20-4-8-24(9-5-20)37-32(44)39-27-11-7-22(16-26(27)34)29-38-28-17-21(23-18-35-33(45-3)36-19-23)6-10-25(28)30(40-29)42-12-14-46-15-13-42/h4-11,16-19H,12-15H2,1-3H3,(H2,37,39,44)
InChIKeyKNRQMLSCRKSWMN-UHFFFAOYSA-N
MW622.66 g/mol
LogP5.08
Rot. Bonds7

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

4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57334724) has the molecular formula C33H31FN8O4 and a molecular weight of 622.66 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID57334724
Molecular FormulaC33H31FN8O4
Molecular Weight622.66 g/mol
Exact Mass622.25
IUPAC Name4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCOc1ncc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5)c(F)c4)nc3c2)cn1
InChIInChI=1S/C33H31FN8O4/c1-41(2)31(43)20-4-8-24(9-5-20)37-32(44)39-27-11-7-22(16-26(27)34)29-38-28-17-21(23-18-35-33(45-3)36-19-23)6-10-25(28)30(40-29)42-12-14-46-15-13-42/h4-11,16-19H,12-15H2,1-3H3,(H2,37,39,44)
InChIKeyKNRQMLSCRKSWMN-UHFFFAOYSA-N
XLogP5.08
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.66
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57334724) is 4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is COc1ncc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5)c(F)c4)nc3c2)cn1.
What is the InChIKey of 4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is KNRQMLSCRKSWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN8O4/c1-41(2)31(43)20-4-8-24(9-5-20)37-32(44)39-27-11-7-22(16-26(27)34)29-38-28-17-21(23-18-35-33(45-3)36-19-23)6-10-25(28)30(40-29)42-12-14-46-15-13-42/h4-11,16-19H,12-15H2,1-3H3,(H2,37,39,44).
What are the key properties of 4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 622.66 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57334724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).