N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine

C23H21ClFN7 — CID 16820940

IUPACN-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine
SMILESCc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3nccnc23)cc1Cl
InChIInChI=1S/C23H21ClFN7/c1-15-2-5-17(14-19(15)24)28-22-20-21(27-9-8-26-20)29-23(30-22)32-12-10-31(11-13-32)18-6-3-16(25)4-7-18/h2-9,14H,10-13H2,1H3,(H,27,28,29,30)
InChIKeyVFXLHOVKGCTBQJ-UHFFFAOYSA-N
MW449.92 g/mol
LogP4.59
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine

N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine (PubChem CID 16820940) has the molecular formula C23H21ClFN7 and a molecular weight of 449.92 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine
PubChem CID16820940
Molecular FormulaC23H21ClFN7
Molecular Weight449.92 g/mol
Exact Mass449.15
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine
SMILESCc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3nccnc23)cc1Cl
InChIInChI=1S/C23H21ClFN7/c1-15-2-5-17(14-19(15)24)28-22-20-21(27-9-8-26-20)29-23(30-22)32-12-10-31(11-13-32)18-6-3-16(25)4-7-18/h2-9,14H,10-13H2,1H3,(H,27,28,29,30)
InChIKeyVFXLHOVKGCTBQJ-UHFFFAOYSA-N
XLogP4.59
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine (CID 16820940) is N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine is Cc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3nccnc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine?
The InChIKey is VFXLHOVKGCTBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7/c1-15-2-5-17(14-19(15)24)28-22-20-21(27-9-8-26-20)29-23(30-22)32-12-10-31(11-13-32)18-6-3-16(25)4-7-18/h2-9,14H,10-13H2,1H3,(H,27,28,29,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine?
N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine has a molecular weight of 449.92 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pteridin-4-amine is sourced from PubChem (CID 16820940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).