N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine

C31H30ClFN4O2 — CID 51346887

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C31H30ClFN4O2/c1-22-28(11-9-23-5-7-24(8-6-23)19-37-13-15-38-16-14-37)31(35-21-34-22)36-27-10-12-30(29(32)18-27)39-20-25-3-2-4-26(33)17-25/h2-12,17-18,21H,13-16,19-20H2,1H3,(H,34,35,36)/b11-9+
InChIKeyQZLWDYINRJTWPO-PKNBQFBNSA-N
MW545.06 g/mol
LogP6.90
Rot. Bonds9

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine (PubChem CID 51346887) has the molecular formula C31H30ClFN4O2 and a molecular weight of 545.06 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine
PubChem CID51346887
Molecular FormulaC31H30ClFN4O2
Molecular Weight545.06 g/mol
Exact Mass544.20
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine
SMILESCc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C31H30ClFN4O2/c1-22-28(11-9-23-5-7-24(8-6-23)19-37-13-15-38-16-14-37)31(35-21-34-22)36-27-10-12-30(29(32)18-27)39-20-25-3-2-4-26(33)17-25/h2-12,17-18,21H,13-16,19-20H2,1H3,(H,34,35,36)/b11-9+
InChIKeyQZLWDYINRJTWPO-PKNBQFBNSA-N
XLogP6.90
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Allitinib
CID 24739943
Epertinib
CID 46701811
N-{3-chloro-4-[(3-fluorophenyl)methoxy]phenyl}-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
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N-(3-((4-((3-Chloro-4-((3-fluorobenzyl)oxy)phenyl)amino)pyrimidin-5-yl)ethynyl)phenyl)acetamide
CID 11656050
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]quinazolin-4-amine
CID 23727980
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 122196556
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238
4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-phenylethynyl)pyrimidin-4-amine
CID 11502866
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyridin-3-yl)ethynyl)pyrimidin-4-amine
CID 11502887
5-{[6-(aminomethyl)-2-pyridinyl]ethynyl}-N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl)-4-pyrimidinamine
CID 11525434
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-(2-(pyrimidin-2-yl)ethynyl)pyrimidin-4-amine
CID 11561058

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine (CID 51346887) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine is Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1/C=C/c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine?
The InChIKey is QZLWDYINRJTWPO-PKNBQFBNSA-N. The full InChI is InChI=1S/C31H30ClFN4O2/c1-22-28(11-9-23-5-7-24(8-6-23)19-37-13-15-38-16-14-37)31(35-21-34-22)36-27-10-12-30(29(32)18-27)39-20-25-3-2-4-26(33)17-25/h2-12,17-18,21H,13-16,19-20H2,1H3,(H,34,35,36)/b11-9+.
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine has a molecular weight of 545.06 g/mol, XLogP of 6.90, 9 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-methyl-5-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]pyrimidin-4-amine is sourced from PubChem (CID 51346887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).