2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one

C24H22F6N8O3 — CID 163215462

IUPAC2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2nc(C(F)(F)F)c(=O)n3CCN2CCN(c3ncc(OC(F)F)cc3F)CC2)o1
InChIInChI=1S/C24H22F6N8O3/c1-12-2-3-15(40-12)16-17-20(35-23(31)34-16)38(21(39)18(33-17)24(28,29)30)9-6-36-4-7-37(8-5-36)19-14(25)10-13(11-32-19)41-22(26)27/h2-3,10-11,22H,4-9H2,1H3,(H2,31,34,35)
InChIKeyYEFNHELWMOOZQZ-UHFFFAOYSA-N
MW584.48 g/mol
LogP3.31
Rot. Bonds7

About 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one

2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one (PubChem CID 163215462) has the molecular formula C24H22F6N8O3 and a molecular weight of 584.48 g/mol. Its IUPAC name is 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one.

Molecular Properties

Compound Name2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one
PubChem CID163215462
Molecular FormulaC24H22F6N8O3
Molecular Weight584.48 g/mol
Exact Mass584.17
IUPAC Name2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one
SMILESCc1ccc(-c2nc(N)nc3c2nc(C(F)(F)F)c(=O)n3CCN2CCN(c3ncc(OC(F)F)cc3F)CC2)o1
InChIInChI=1S/C24H22F6N8O3/c1-12-2-3-15(40-12)16-17-20(35-23(31)34-16)38(21(39)18(33-17)24(28,29)30)9-6-36-4-7-37(8-5-36)19-14(25)10-13(11-32-19)41-22(26)27/h2-3,10-11,22H,4-9H2,1H3,(H2,31,34,35)
InChIKeyYEFNHELWMOOZQZ-UHFFFAOYSA-N
XLogP3.31
TPSA128.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one?
The IUPAC name of 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one (CID 163215462) is 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one.
What is the SMILES notation for 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one?
The canonical SMILES for 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one is Cc1ccc(-c2nc(N)nc3c2nc(C(F)(F)F)c(=O)n3CCN2CCN(c3ncc(OC(F)F)cc3F)CC2)o1.
What is the InChIKey of 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one?
The InChIKey is YEFNHELWMOOZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N8O3/c1-12-2-3-15(40-12)16-17-20(35-23(31)34-16)38(21(39)18(33-17)24(28,29)30)9-6-36-4-7-37(8-5-36)19-14(25)10-13(11-32-19)41-22(26)27/h2-3,10-11,22H,4-9H2,1H3,(H2,31,34,35).
What are the key properties of 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one?
2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one has a molecular weight of 584.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-[4-[5-(difluoromethoxy)-3-fluoro-2-pyridinyl]piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)-6-(trifluoromethyl)pteridin-7-one is sourced from PubChem (CID 163215462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).