N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide

C32H29FN8O3 — CID 123932852

IUPACN-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncnc5)cc4n3)cc2)cc1
InChIInChI=1S/C32H29FN8O3/c1-2-29(42)36-22-7-9-24(10-8-22)38-32(43)37-23-5-3-20(4-6-23)30-39-28-16-25(21-17-34-19-35-18-21)27(33)15-26(28)31(40-30)41-11-13-44-14-12-41/h3-10,15-19H,2,11-14H2,1H3,(H,36,42)(H2,37,38,43)
InChIKeyIVPQUAGTWFXBBA-UHFFFAOYSA-N
MW592.64 g/mol
LogP5.72
Rot. Bonds7

About N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide

N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide (PubChem CID 123932852) has the molecular formula C32H29FN8O3 and a molecular weight of 592.64 g/mol. Its IUPAC name is N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide
PubChem CID123932852
Molecular FormulaC32H29FN8O3
Molecular Weight592.64 g/mol
Exact Mass592.23
IUPAC NameN-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncnc5)cc4n3)cc2)cc1
InChIInChI=1S/C32H29FN8O3/c1-2-29(42)36-22-7-9-24(10-8-22)38-32(43)37-23-5-3-20(4-6-23)30-39-28-16-25(21-17-34-19-35-18-21)27(33)15-26(28)31(40-30)41-11-13-44-14-12-41/h3-10,15-19H,2,11-14H2,1H3,(H,36,42)(H2,37,38,43)
InChIKeyIVPQUAGTWFXBBA-UHFFFAOYSA-N
XLogP5.72
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.64
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57335900
N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]-N-methylacetamide
CID 67514565
1-[4-(6-fluoro-4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 68918416
3-fluoro-N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyrimidin-5-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
CID 67516087
N-[4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]acetamide
CID 67515024
N-[4-[[4-[7-(5-ethylfuran-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-2-fluorophenyl]acetamide
CID 67514213
N,N-dimethyl-4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]benzamide
CID 67515760
N-[2-fluoro-4-[[4-[7-[5-(hydroxymethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 68913995
N-[4-[[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67516188
N-[4-[[4-[7-(5-methylfuran-2-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 57335185
1-[2-fluoro-4-(2-oxopropyl)phenyl]-3-[4-[7-[5-(1-hydroxyethyl)furan-2-yl]-4-morpholin-4-ylquinazolin-2-yl]phenyl]urea
CID 146750282
N-[4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67514586

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide?
The IUPAC name of N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide (CID 123932852) is N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide?
The canonical SMILES for N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncnc5)cc4n3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide?
The InChIKey is IVPQUAGTWFXBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O3/c1-2-29(42)36-22-7-9-24(10-8-22)38-32(43)37-23-5-3-20(4-6-23)30-39-28-16-25(21-17-34-19-35-18-21)27(33)15-26(28)31(40-30)41-11-13-44-14-12-41/h3-10,15-19H,2,11-14H2,1H3,(H,36,42)(H2,37,38,43).
What are the key properties of N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide?
N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide has a molecular weight of 592.64 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]propanamide is sourced from PubChem (CID 123932852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).