7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine

C21H16Cl2FN5 — CID 155516537

IUPAC7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine
SMILESCc1cc(Cl)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C21H16Cl2FN5/c1-12-8-20(23)29-21(27-12)26-11-13-9-15(3-5-17(13)24)28-18-6-7-25-19-10-14(22)2-4-16(18)19/h2-10H,11H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyPOKGIAFDCTTXFK-UHFFFAOYSA-N
MW428.30 g/mol
LogP6.13
Rot. Bonds5

About 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine

7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine (PubChem CID 155516537) has the molecular formula C21H16Cl2FN5 and a molecular weight of 428.30 g/mol. Its IUPAC name is 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine
PubChem CID155516537
Molecular FormulaC21H16Cl2FN5
Molecular Weight428.30 g/mol
Exact Mass427.08
IUPAC Name7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine
SMILESCc1cc(Cl)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1
InChIInChI=1S/C21H16Cl2FN5/c1-12-8-20(23)29-21(27-12)26-11-13-9-15(3-5-17(13)24)28-18-6-7-25-19-10-14(22)2-4-16(18)19/h2-10H,11H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyPOKGIAFDCTTXFK-UHFFFAOYSA-N
XLogP6.13
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.30
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine with MolForge

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Related Compounds

CID 128872
CID 128872
CID 667555
CID 667555
CID 335083
CID 335083
CID 5328373
CID 5328373
CID 921562
CID 921562
CID 44820374
CID 44820374
CID 10880751
CID 10880751
CID 70684938
CID 70684938
CID 121305180
CID 121305180
CID 921541
CID 921541
CID 5328193
CID 5328193
CID 5328070
CID 5328070

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine (CID 155516537) is 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine is Cc1cc(Cl)nc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)n1.
What is the InChIKey of 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine?
The InChIKey is POKGIAFDCTTXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5/c1-12-8-20(23)29-21(27-12)26-11-13-9-15(3-5-17(13)24)28-18-6-7-25-19-10-14(22)2-4-16(18)19/h2-10H,11H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine?
7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine has a molecular weight of 428.30 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[[(4-chloro-6-methylpyrimidin-2-yl)amino]methyl]-4-fluorophenyl]quinolin-4-amine is sourced from PubChem (CID 155516537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).