N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide

C27H29FN6O4S — CID 11613706

IUPACN-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1cc2c(Nc3nc(CC(=O)Nc4cccc(F)c4)cs3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H29FN6O4S/c1-36-23-14-21-22(15-24(23)38-9-3-6-34-7-10-37-11-8-34)29-17-30-26(21)33-27-32-20(16-39-27)13-25(35)31-19-5-2-4-18(28)12-19/h2,4-5,12,14-17H,3,6-11,13H2,1H3,(H,31,35)(H,29,30,32,33)
InChIKeyNFCAJLCVTMPSFF-UHFFFAOYSA-N
MW552.63 g/mol
LogP4.26
Rot. Bonds11

About N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide

N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide (PubChem CID 11613706) has the molecular formula C27H29FN6O4S and a molecular weight of 552.63 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide
PubChem CID11613706
Molecular FormulaC27H29FN6O4S
Molecular Weight552.63 g/mol
Exact Mass552.20
IUPAC NameN-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide
SMILESCOc1cc2c(Nc3nc(CC(=O)Nc4cccc(F)c4)cs3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C27H29FN6O4S/c1-36-23-14-21-22(15-24(23)38-9-3-6-34-7-10-37-11-8-34)29-17-30-26(21)33-27-32-20(16-39-27)13-25(35)31-19-5-2-4-18(28)12-19/h2,4-5,12,14-17H,3,6-11,13H2,1H3,(H,31,35)(H,29,30,32,33)
InChIKeyNFCAJLCVTMPSFF-UHFFFAOYSA-N
XLogP4.26
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide (CID 11613706) is N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide is COc1cc2c(Nc3nc(CC(=O)Nc4cccc(F)c4)cs3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide?
The InChIKey is NFCAJLCVTMPSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4S/c1-36-23-14-21-22(15-24(23)38-9-3-6-34-7-10-37-11-8-34)29-17-30-26(21)33-27-32-20(16-39-27)13-25(35)31-19-5-2-4-18(28)12-19/h2,4-5,12,14-17H,3,6-11,13H2,1H3,(H,31,35)(H,29,30,32,33).
What are the key properties of N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide?
N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 552.63 g/mol, XLogP of 4.26, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[2-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 11613706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).