7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline

C31H28ClN5O — CID 164616512

IUPAC7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C31H28ClN5O/c1-21-3-5-22(6-4-21)27-20-28(23-7-10-25(38-2)11-8-23)35-31(34-27)37-17-15-36(16-18-37)30-13-14-33-29-19-24(32)9-12-26(29)30/h3-14,19-20H,15-18H2,1-2H3
InChIKeyPNMIOVHSWMGJPK-UHFFFAOYSA-N
MW522.05 g/mol
LogP6.66
Rot. Bonds5

About 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline

7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline (PubChem CID 164616512) has the molecular formula C31H28ClN5O and a molecular weight of 522.05 g/mol. Its IUPAC name is 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline
PubChem CID164616512
Molecular FormulaC31H28ClN5O
Molecular Weight522.05 g/mol
Exact Mass521.20
IUPAC Name7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1
InChIInChI=1S/C31H28ClN5O/c1-21-3-5-22(6-4-21)27-20-28(23-7-10-25(38-2)11-8-23)35-31(34-27)37-17-15-36(16-18-37)30-13-14-33-29-19-24(32)9-12-26(29)30/h3-14,19-20H,15-18H2,1-2H3
InChIKeyPNMIOVHSWMGJPK-UHFFFAOYSA-N
XLogP6.66
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.05
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-Methoxyphenyl)piperazin-1-Yl]-2-(Pyridin-2-Yl)quinazoline
CID 58279815
2-[4-(2-Methyl-5-pyridin-4-yl-pyrimidin-4-yl)-phenoxymethyl]-quinoline
CID 11495114
7-chloro-N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 1490527
N2-(3-chloro-4-methoxyphenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 20826930
2-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117826054
2-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-N-(3,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 117826055
2-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117827310
2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(3,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 117827349
2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117827358
2-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-N-(3,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 117827376
N-[2-(3-chlorophenyl)ethyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
CID 117967663
1-(4-methoxyphenyl)-N,N-dimethyl-N'-(2-pyridin-3-ylquinazolin-4-yl)ethane-1,2-diamine
CID 4884591

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline?
The IUPAC name of 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline (CID 164616512) is 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline.
What is the SMILES notation for 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline?
The canonical SMILES for 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)n2)cc1.
What is the InChIKey of 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline?
The InChIKey is PNMIOVHSWMGJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O/c1-21-3-5-22(6-4-21)27-20-28(23-7-10-25(38-2)11-8-23)35-31(34-27)37-17-15-36(16-18-37)30-13-14-33-29-19-24(32)9-12-26(29)30/h3-14,19-20H,15-18H2,1-2H3.
What are the key properties of 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline?
7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline has a molecular weight of 522.05 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]quinoline is sourced from PubChem (CID 164616512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).