N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine

C32H29ClFN5O3S — CID 71662407

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1
InChIInChI=1S/C32H29ClFN5O3S/c1-38-13-15-39(16-14-38)43(40,41)27-9-5-23(6-10-27)24-7-11-30-28(18-24)32(36-21-35-30)37-26-8-12-31(29(33)19-26)42-20-22-3-2-4-25(34)17-22/h2-12,17-19,21H,13-16,20H2,1H3,(H,35,36,37)
InChIKeyIGGUDRDMSJYMRQ-UHFFFAOYSA-N
MW618.13 g/mol
LogP6.35
Rot. Bonds8

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine (PubChem CID 71662407) has the molecular formula C32H29ClFN5O3S and a molecular weight of 618.13 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine
PubChem CID71662407
Molecular FormulaC32H29ClFN5O3S
Molecular Weight618.13 g/mol
Exact Mass617.17
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1
InChIInChI=1S/C32H29ClFN5O3S/c1-38-13-15-39(16-14-38)43(40,41)27-9-5-23(6-10-27)24-7-11-30-28(18-24)32(36-21-35-30)37-26-8-12-31(29(33)19-26)42-20-22-3-2-4-25(34)17-22/h2-12,17-19,21H,13-16,20H2,1H3,(H,35,36,37)
InChIKeyIGGUDRDMSJYMRQ-UHFFFAOYSA-N
XLogP6.35
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.13
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine (CID 71662407) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine is CN1CCN(S(=O)(=O)c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine?
The InChIKey is IGGUDRDMSJYMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClFN5O3S/c1-38-13-15-39(16-14-38)43(40,41)27-9-5-23(6-10-27)24-7-11-30-28(18-24)32(36-21-35-30)37-26-8-12-31(29(33)19-26)42-20-22-3-2-4-25(34)17-22/h2-12,17-19,21H,13-16,20H2,1H3,(H,35,36,37).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine has a molecular weight of 618.13 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-amine is sourced from PubChem (CID 71662407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).