N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide

C41H39F2N9O4 — CID 67517767

IUPACN-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide
SMILESCc1c(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cnn(C)c5)cc4n3)cc2F)ccc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)c1C
InChIInChI=1S/C41H39F2N9O4/c1-23-24(2)34(13-11-29(23)39(53)45-28-9-6-25(7-10-28)40(54)50(3)4)47-41(55)48-35-12-8-26(18-33(35)43)37-46-36-20-30(27-21-44-51(5)22-27)32(42)19-31(36)38(49-37)52-14-16-56-17-15-52/h6-13,18-22H,14-17H2,1-5H3,(H,45,53)(H2,47,48,55)
InChIKeyOQOFDOLBRZGLRQ-UHFFFAOYSA-N
MW759.82 g/mol
LogP7.03
Rot. Bonds8

About N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide

N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide (PubChem CID 67517767) has the molecular formula C41H39F2N9O4 and a molecular weight of 759.82 g/mol. Its IUPAC name is N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide
PubChem CID67517767
Molecular FormulaC41H39F2N9O4
Molecular Weight759.82 g/mol
Exact Mass759.31
IUPAC NameN-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide
SMILESCc1c(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cnn(C)c5)cc4n3)cc2F)ccc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)c1C
InChIInChI=1S/C41H39F2N9O4/c1-23-24(2)34(13-11-29(23)39(53)45-28-9-6-25(7-10-28)40(54)50(3)4)47-41(55)48-35-12-8-26(18-33(35)43)37-46-36-20-30(27-21-44-51(5)22-27)32(42)19-31(36)38(49-37)52-14-16-56-17-15-52/h6-13,18-22H,14-17H2,1-5H3,(H,45,53)(H2,47,48,55)
InChIKeyOQOFDOLBRZGLRQ-UHFFFAOYSA-N
XLogP7.03
TPSA146.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.82
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide?
The IUPAC name of N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide (CID 67517767) is N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide?
The canonical SMILES for N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide is Cc1c(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cnn(C)c5)cc4n3)cc2F)ccc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)c1C.
What is the InChIKey of N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide?
The InChIKey is OQOFDOLBRZGLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F2N9O4/c1-23-24(2)34(13-11-29(23)39(53)45-28-9-6-25(7-10-28)40(54)50(3)4)47-41(55)48-35-12-8-26(18-33(35)43)37-46-36-20-30(27-21-44-51(5)22-27)32(42)19-31(36)38(49-37)52-14-16-56-17-15-52/h6-13,18-22H,14-17H2,1-5H3,(H,45,53)(H2,47,48,55).
What are the key properties of N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide?
N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide has a molecular weight of 759.82 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylcarbamoyl)phenyl]-4-[[2-fluoro-4-[6-fluoro-7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2,3-dimethylbenzamide is sourced from PubChem (CID 67517767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).