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

C34H32FN7O4 — CID 57335338

IUPAC4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5)cc4F)nc3c2)cn1
InChIInChI=1S/C34H32FN7O4/c1-41(2)33(43)21-4-8-24(9-5-21)37-34(44)38-25-10-12-26(28(35)19-25)31-39-29-18-22(23-7-13-30(45-3)36-20-23)6-11-27(29)32(40-31)42-14-16-46-17-15-42/h4-13,18-20H,14-17H2,1-3H3,(H2,37,38,44)
InChIKeyLGPZDKQUGSSIAF-UHFFFAOYSA-N
MW621.67 g/mol
LogP5.69
Rot. Bonds7

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

4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57335338) has the molecular formula C34H32FN7O4 and a molecular weight of 621.67 g/mol. Its IUPAC name is 4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID57335338
Molecular FormulaC34H32FN7O4
Molecular Weight621.67 g/mol
Exact Mass621.25
IUPAC Name4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5)cc4F)nc3c2)cn1
InChIInChI=1S/C34H32FN7O4/c1-41(2)33(43)21-4-8-24(9-5-21)37-34(44)38-25-10-12-26(28(35)19-25)31-39-29-18-22(23-7-13-30(45-3)36-20-23)6-11-27(29)32(40-31)42-14-16-46-17-15-42/h4-13,18-20H,14-17H2,1-3H3,(H2,37,38,44)
InChIKeyLGPZDKQUGSSIAF-UHFFFAOYSA-N
XLogP5.69
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57335338) is 4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is COc1ccc(-c2ccc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(C(=O)N(C)C)cc5)cc4F)nc3c2)cn1.
What is the InChIKey of 4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is LGPZDKQUGSSIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O4/c1-41(2)33(43)21-4-8-24(9-5-21)37-34(44)38-25-10-12-26(28(35)19-25)31-39-29-18-22(23-7-13-30(45-3)36-20-23)6-11-27(29)32(40-31)42-14-16-46-17-15-42/h4-13,18-20H,14-17H2,1-3H3,(H2,37,38,44).
What are the key properties of 4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 621.67 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-[7-(6-methoxy-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57335338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).