2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one

C24H24F3N7O2 — CID 163215476

IUPAC2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccccc3C(F)(F)F)CC2)o1
InChIInChI=1S/C24H24F3N7O2/c1-15-6-7-18(36-15)20-21-22(31-23(28)30-20)34(19(35)14-29-21)13-10-32-8-11-33(12-9-32)17-5-3-2-4-16(17)24(25,26)27/h2-7,14H,8-13H2,1H3,(H2,28,30,31)
InChIKeyKWJKPLCPIYQPRR-UHFFFAOYSA-N
MW499.50 g/mol
LogP3.18
Rot. Bonds5

About 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one

2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one (PubChem CID 163215476) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one.

Molecular Properties

Compound Name2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
PubChem CID163215476
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccccc3C(F)(F)F)CC2)o1
InChIInChI=1S/C24H24F3N7O2/c1-15-6-7-18(36-15)20-21-22(31-23(28)30-20)34(19(35)14-29-21)13-10-32-8-11-33(12-9-32)17-5-3-2-4-16(17)24(25,26)27/h2-7,14H,8-13H2,1H3,(H2,28,30,31)
InChIKeyKWJKPLCPIYQPRR-UHFFFAOYSA-N
XLogP3.18
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one?
The IUPAC name of 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one (CID 163215476) is 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one.
What is the SMILES notation for 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one?
The canonical SMILES for 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one is Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccccc3C(F)(F)F)CC2)o1.
What is the InChIKey of 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one?
The InChIKey is KWJKPLCPIYQPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-15-6-7-18(36-15)20-21-22(31-23(28)30-20)34(19(35)14-29-21)13-10-32-8-11-33(12-9-32)17-5-3-2-4-16(17)24(25,26)27/h2-7,14H,8-13H2,1H3,(H2,28,30,31).
What are the key properties of 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one?
2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one has a molecular weight of 499.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-methylfuran-2-yl)-8-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pteridin-7-one is sourced from PubChem (CID 163215476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).