N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C27H26ClFN4O2 — CID 10152238

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIInChI=1S/C27H26ClFN4O2/c1-33-12-10-21(11-13-33)35-25-7-3-6-23-26(25)27(31-17-30-23)32-20-8-9-24(22(28)15-20)34-16-18-4-2-5-19(29)14-18/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,30,31,32)
InChIKeyVQXONFAAUSCWAP-UHFFFAOYSA-N
MW492.98 g/mol
LogP6.22
Rot. Bonds7

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 10152238) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID10152238
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIInChI=1S/C27H26ClFN4O2/c1-33-12-10-21(11-13-33)35-25-7-3-6-23-26(25)27(31-17-30-23)32-20-8-9-24(22(28)15-20)34-16-18-4-2-5-19(29)14-18/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,30,31,32)
InChIKeyVQXONFAAUSCWAP-UHFFFAOYSA-N
XLogP6.22
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 56.22
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]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 10152238) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is VQXONFAAUSCWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-33-12-10-21(11-13-33)35-25-7-3-6-23-26(25)27(31-17-30-23)32-20-8-9-24(22(28)15-20)34-16-18-4-2-5-19(29)14-18/h2-9,14-15,17,21H,10-13,16H2,1H3,(H,30,31,32).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 492.98 g/mol, XLogP of 6.22, 7 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]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 10152238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).