N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine

C26H30FN7O — CID 70864136

IUPACN-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine
SMILESCc1ccc2nc(Nc3cc(OCCN4CCN(C)CC4)cc(-c4cnn(CF)c4)c3)ncc2c1
InChIInChI=1S/C26H30FN7O/c1-19-3-4-25-21(11-19)15-28-26(31-25)30-23-12-20(22-16-29-34(17-22)18-27)13-24(14-23)35-10-9-33-7-5-32(2)6-8-33/h3-4,11-17H,5-10,18H2,1-2H3,(H,28,30,31)
InChIKeyQRNBKKULXFZWJX-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.10
Rot. Bonds8

About N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine

N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine (PubChem CID 70864136) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine.

Molecular Properties

Compound NameN-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine
PubChem CID70864136
Molecular FormulaC26H30FN7O
Molecular Weight475.57 g/mol
Exact Mass475.25
IUPAC NameN-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine
SMILESCc1ccc2nc(Nc3cc(OCCN4CCN(C)CC4)cc(-c4cnn(CF)c4)c3)ncc2c1
InChIInChI=1S/C26H30FN7O/c1-19-3-4-25-21(11-19)15-28-26(31-25)30-23-12-20(22-16-29-34(17-22)18-27)13-24(14-23)35-10-9-33-7-5-32(2)6-8-33/h3-4,11-17H,5-10,18H2,1-2H3,(H,28,30,31)
InChIKeyQRNBKKULXFZWJX-UHFFFAOYSA-N
XLogP4.10
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine?
The IUPAC name of N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine (CID 70864136) is N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine.
What is the SMILES notation for N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine?
The canonical SMILES for N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine is Cc1ccc2nc(Nc3cc(OCCN4CCN(C)CC4)cc(-c4cnn(CF)c4)c3)ncc2c1.
What is the InChIKey of N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine?
The InChIKey is QRNBKKULXFZWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-19-3-4-25-21(11-19)15-28-26(31-25)30-23-12-20(22-16-29-34(17-22)18-27)13-24(14-23)35-10-9-33-7-5-32(2)6-8-33/h3-4,11-17H,5-10,18H2,1-2H3,(H,28,30,31).
What are the key properties of N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine?
N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine has a molecular weight of 475.57 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(fluoromethyl)pyrazol-4-yl]-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-methylquinazolin-2-amine is sourced from PubChem (CID 70864136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).