ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate

C32H32F2N6O5 — CID 138505027

IUPACethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2ccc3c(=O)n(-c4ccc(OC(F)F)c(NC(=O)C5(N6CCN(C)CC6)CC5)c4)cnc3c2)c1
InChIInChI=1S/C32H32F2N6O5/c1-3-44-29(42)22-14-21(17-35-18-22)20-4-6-24-25(15-20)36-19-40(28(24)41)23-5-7-27(45-31(33)34)26(16-23)37-30(43)32(8-9-32)39-12-10-38(2)11-13-39/h4-7,14-19,31H,3,8-13H2,1-2H3,(H,37,43)
InChIKeyBKUXEIFKGVICSQ-UHFFFAOYSA-N
MW618.64 g/mol
LogP3.94
Rot. Bonds9

About ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate

ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate (PubChem CID 138505027) has the molecular formula C32H32F2N6O5 and a molecular weight of 618.64 g/mol. Its IUPAC name is ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate
PubChem CID138505027
Molecular FormulaC32H32F2N6O5
Molecular Weight618.64 g/mol
Exact Mass618.24
IUPAC Nameethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2ccc3c(=O)n(-c4ccc(OC(F)F)c(NC(=O)C5(N6CCN(C)CC6)CC5)c4)cnc3c2)c1
InChIInChI=1S/C32H32F2N6O5/c1-3-44-29(42)22-14-21(17-35-18-22)20-4-6-24-25(15-20)36-19-40(28(24)41)23-5-7-27(45-31(33)34)26(16-23)37-30(43)32(8-9-32)39-12-10-38(2)11-13-39/h4-7,14-19,31H,3,8-13H2,1-2H3,(H,37,43)
InChIKeyBKUXEIFKGVICSQ-UHFFFAOYSA-N
XLogP3.94
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate (CID 138505027) is ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2ccc3c(=O)n(-c4ccc(OC(F)F)c(NC(=O)C5(N6CCN(C)CC6)CC5)c4)cnc3c2)c1.
What is the InChIKey of ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate?
The InChIKey is BKUXEIFKGVICSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O5/c1-3-44-29(42)22-14-21(17-35-18-22)20-4-6-24-25(15-20)36-19-40(28(24)41)23-5-7-27(45-31(33)34)26(16-23)37-30(43)32(8-9-32)39-12-10-38(2)11-13-39/h4-7,14-19,31H,3,8-13H2,1-2H3,(H,37,43).
What are the key properties of ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate?
ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate has a molecular weight of 618.64 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-(difluoromethoxy)-3-[[1-(4-methylpiperazin-1-yl)cyclopropanecarbonyl]amino]phenyl]-4-oxoquinazolin-7-yl]pyridine-3-carboxylate is sourced from PubChem (CID 138505027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).