N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine

C32H28ClFN4O3S — CID 71662244

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine
SMILESO=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)N1CCCCC1
InChIInChI=1S/C32H28ClFN4O3S/c33-29-19-26(10-14-31(29)41-20-22-5-4-6-25(34)17-22)37-32-28-18-24(9-13-30(28)35-21-36-32)23-7-11-27(12-8-23)42(39,40)38-15-2-1-3-16-38/h4-14,17-19,21H,1-3,15-16,20H2,(H,35,36,37)
InChIKeyIBSHSVMUIBYDJX-UHFFFAOYSA-N
MW603.12 g/mol
LogP7.59
Rot. Bonds8

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine (PubChem CID 71662244) has the molecular formula C32H28ClFN4O3S and a molecular weight of 603.12 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine
PubChem CID71662244
Molecular FormulaC32H28ClFN4O3S
Molecular Weight603.12 g/mol
Exact Mass602.16
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine
SMILESO=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)N1CCCCC1
InChIInChI=1S/C32H28ClFN4O3S/c33-29-19-26(10-14-31(29)41-20-22-5-4-6-25(34)17-22)37-32-28-18-24(9-13-30(28)35-21-36-32)23-7-11-27(12-8-23)42(39,40)38-15-2-1-3-16-38/h4-14,17-19,21H,1-3,15-16,20H2,(H,35,36,37)
InChIKeyIBSHSVMUIBYDJX-UHFFFAOYSA-N
XLogP7.59
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.12
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine (CID 71662244) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine is O=S(=O)(c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)N1CCCCC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine?
The InChIKey is IBSHSVMUIBYDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN4O3S/c33-29-19-26(10-14-31(29)41-20-22-5-4-6-25(34)17-22)37-32-28-18-24(9-13-30(28)35-21-36-32)23-7-11-27(12-8-23)42(39,40)38-15-2-1-3-16-38/h4-14,17-19,21H,1-3,15-16,20H2,(H,35,36,37).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine has a molecular weight of 603.12 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-piperidin-1-ylsulfonylphenyl)quinazolin-4-amine is sourced from PubChem (CID 71662244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).