N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine

C31H28ClFN6O — CID 155566068

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine
SMILESCN1CCN(c2ncc(-c3ccc4c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)ccnc4c3)cn2)CC1
InChIInChI=1S/C31H28ClFN6O/c1-38-11-13-39(14-12-38)31-35-18-23(19-36-31)22-5-7-26-28(9-10-34-29(26)16-22)37-25-6-8-30(27(32)17-25)40-20-21-3-2-4-24(33)15-21/h2-10,15-19H,11-14,20H2,1H3,(H,34,37)
InChIKeyUOJJCOUVPSOPCX-UHFFFAOYSA-N
MW555.06 g/mol
LogP6.56
Rot. Bonds7

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine (PubChem CID 155566068) has the molecular formula C31H28ClFN6O and a molecular weight of 555.06 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine
PubChem CID155566068
Molecular FormulaC31H28ClFN6O
Molecular Weight555.06 g/mol
Exact Mass554.20
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine
SMILESCN1CCN(c2ncc(-c3ccc4c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)ccnc4c3)cn2)CC1
InChIInChI=1S/C31H28ClFN6O/c1-38-11-13-39(14-12-38)31-35-18-23(19-36-31)22-5-7-26-28(9-10-34-29(26)16-22)37-25-6-8-30(27(32)17-25)40-20-21-3-2-4-24(33)15-21/h2-10,15-19H,11-14,20H2,1H3,(H,34,37)
InChIKeyUOJJCOUVPSOPCX-UHFFFAOYSA-N
XLogP6.56
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 56.56
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]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine (CID 155566068) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine is CN1CCN(c2ncc(-c3ccc4c(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)ccnc4c3)cn2)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine?
The InChIKey is UOJJCOUVPSOPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O/c1-38-11-13-39(14-12-38)31-35-18-23(19-36-31)22-5-7-26-28(9-10-34-29(26)16-22)37-25-6-8-30(27(32)17-25)40-20-21-3-2-4-24(33)15-21/h2-10,15-19H,11-14,20H2,1H3,(H,34,37).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine has a molecular weight of 555.06 g/mol, XLogP of 6.56, 7 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]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]quinolin-4-amine is sourced from PubChem (CID 155566068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).