4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine

C18H12ClFN4 — CID 70156553

IUPAC4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
SMILESFc1cc(Cl)cc2c(-c3ccnc(Nc4ccccc4)n3)c[nH]c12
InChIInChI=1S/C18H12ClFN4/c19-11-8-13-14(10-22-17(13)15(20)9-11)16-6-7-21-18(24-16)23-12-4-2-1-3-5-12/h1-10,22H,(H,21,23,24)
InChIKeyQTQWCKAOOGQHHW-UHFFFAOYSA-N
MW338.77 g/mol
LogP5.16
Rot. Bonds3

About 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine

4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine (PubChem CID 70156553) has the molecular formula C18H12ClFN4 and a molecular weight of 338.77 g/mol. Its IUPAC name is 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
PubChem CID70156553
Molecular FormulaC18H12ClFN4
Molecular Weight338.77 g/mol
Exact Mass338.07
IUPAC Name4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine
SMILESFc1cc(Cl)cc2c(-c3ccnc(Nc4ccccc4)n3)c[nH]c12
InChIInChI=1S/C18H12ClFN4/c19-11-8-13-14(10-22-17(13)15(20)9-11)16-6-7-21-18(24-16)23-12-4-2-1-3-5-12/h1-10,22H,(H,21,23,24)
InChIKeyQTQWCKAOOGQHHW-UHFFFAOYSA-N
XLogP5.16
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.77
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine (CID 70156553) is 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine is Fc1cc(Cl)cc2c(-c3ccnc(Nc4ccccc4)n3)c[nH]c12.
What is the InChIKey of 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine?
The InChIKey is QTQWCKAOOGQHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4/c19-11-8-13-14(10-22-17(13)15(20)9-11)16-6-7-21-18(24-16)23-12-4-2-1-3-5-12/h1-10,22H,(H,21,23,24).
What are the key properties of 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine?
4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine has a molecular weight of 338.77 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-7-fluoro-1H-indol-3-yl)-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 70156553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).