N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine

C26H20ClN5O — CID 42631710

IUPACN-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESCOc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1
InChIInChI=1S/C26H20ClN5O/c1-33-20-9-4-17(5-10-20)24-15-23(31-26(28)32-24)16-2-7-19(8-3-16)30-22-12-13-29-25-14-18(27)6-11-21(22)25/h2-15H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyQVLFRUOFGQABOV-UHFFFAOYSA-N
MW453.93 g/mol
LogP6.35
Rot. Bonds5

About N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine

N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (PubChem CID 42631710) has the molecular formula C26H20ClN5O and a molecular weight of 453.93 g/mol. Its IUPAC name is N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
PubChem CID42631710
Molecular FormulaC26H20ClN5O
Molecular Weight453.93 g/mol
Exact Mass453.14
IUPAC NameN-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine
SMILESCOc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1
InChIInChI=1S/C26H20ClN5O/c1-33-20-9-4-17(5-10-20)24-15-23(31-26(28)32-24)16-2-7-19(8-3-16)30-22-12-13-29-25-14-18(27)6-11-21(22)25/h2-15H,1H3,(H,29,30)(H2,28,31,32)
InChIKeyQVLFRUOFGQABOV-UHFFFAOYSA-N
XLogP6.35
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
2-Aminoquinazoline 9
CID 5330308
N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
CID 71511622
N2-(3,4-Dimethoxyphenyl)-N4-(2-fluorophenethyl)-N6-(quinolin-6-yl)-1,3,5-triazine-2,4,6-triamine
CID 42640799
7-chloro-N-[[2-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]phenyl]methyl]quinolin-4-amine
CID 44819805
7-chloro-N-[[3-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]phenyl]methyl]quinolin-4-amine
CID 44819806
7-chloro-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 1490527
N2-(3-methoxyphenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 9902671
N1-(7-(4-methoxyphenyl)-1,6-naphthyridin-5-yl)propane-1,3-diamine
CID 10149633
N2-(3-chloro-4-methoxyphenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 20826930
N6-[2-amino-6-(4-chlorophenyl)pyrimidin-4-yl]-2-(3-methoxyphenyl)quinoline-4,6-diamine
CID 22643238
4-(3,4-Dimethoxyphenyl)-6-quinolin-3-ylquinazoline
CID 25057242

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine (CID 42631710) is N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is COc1ccc(-c2cc(-c3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)nc(N)n2)cc1.
What is the InChIKey of N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
The InChIKey is QVLFRUOFGQABOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O/c1-33-20-9-4-17(5-10-20)24-15-23(31-26(28)32-24)16-2-7-19(8-3-16)30-22-12-13-29-25-14-18(27)6-11-21(22)25/h2-15H,1H3,(H,29,30)(H2,28,31,32).
What are the key properties of N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine?
N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine has a molecular weight of 453.93 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-6-(4-methoxyphenyl)pyrimidin-4-yl]phenyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 42631710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).