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

C29H28ClFN8O — CID 155522029

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine
SMILESCN1CCN(Cc2cn(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)nn2)CC1
InChIInChI=1S/C29H28ClFN8O/c1-37-9-11-38(12-10-37)16-23-17-39(36-35-23)24-6-7-27-25(15-24)29(33-19-32-27)34-22-5-8-28(26(30)14-22)40-18-20-3-2-4-21(31)13-20/h2-8,13-15,17,19H,9-12,16,18H2,1H3,(H,32,33,34)
InChIKeyDYXOAFCNAHKAGT-UHFFFAOYSA-N
MW559.05 g/mol
LogP5.07
Rot. Bonds8

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine (PubChem CID 155522029) has the molecular formula C29H28ClFN8O and a molecular weight of 559.05 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine
PubChem CID155522029
Molecular FormulaC29H28ClFN8O
Molecular Weight559.05 g/mol
Exact Mass558.21
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine
SMILESCN1CCN(Cc2cn(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)nn2)CC1
InChIInChI=1S/C29H28ClFN8O/c1-37-9-11-38(12-10-37)16-23-17-39(36-35-23)24-6-7-27-25(15-24)29(33-19-32-27)34-22-5-8-28(26(30)14-22)40-18-20-3-2-4-21(31)13-20/h2-8,13-15,17,19H,9-12,16,18H2,1H3,(H,32,33,34)
InChIKeyDYXOAFCNAHKAGT-UHFFFAOYSA-N
XLogP5.07
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.05
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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)methyl]triazol-1-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine (CID 155522029) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine is CN1CCN(Cc2cn(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)nn2)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine?
The InChIKey is DYXOAFCNAHKAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN8O/c1-37-9-11-38(12-10-37)16-23-17-39(36-35-23)24-6-7-27-25(15-24)29(33-19-32-27)34-22-5-8-28(26(30)14-22)40-18-20-3-2-4-21(31)13-20/h2-8,13-15,17,19H,9-12,16,18H2,1H3,(H,32,33,34).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]quinazolin-4-amine has a molecular weight of 559.05 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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)methyl]triazol-1-yl]quinazolin-4-amine is sourced from PubChem (CID 155522029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).