7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

C22H27F3N8O2 — CID 146195193

IUPAC7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC1(C2C(=O)Nc3c(C)nc(NC4CC(Nc5cnc(C(F)(F)F)cn5)C4)nc3N2C)CCC1
InChIInChI=1S/C22H27F3N8O2/c1-11-16-18(33(2)17(19(34)31-16)21(35-3)5-4-6-21)32-20(28-11)30-13-7-12(8-13)29-15-10-26-14(9-27-15)22(23,24)25/h9-10,12-13,17H,4-8H2,1-3H3,(H,27,29)(H,31,34)(H,28,30,32)
InChIKeyPDTBFCHJEVZTCV-UHFFFAOYSA-N
MW492.51 g/mol
LogP2.97
Rot. Bonds6

About 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one

7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146195193) has the molecular formula C22H27F3N8O2 and a molecular weight of 492.51 g/mol. Its IUPAC name is 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146195193
Molecular FormulaC22H27F3N8O2
Molecular Weight492.51 g/mol
Exact Mass492.22
IUPAC Name7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC1(C2C(=O)Nc3c(C)nc(NC4CC(Nc5cnc(C(F)(F)F)cn5)C4)nc3N2C)CCC1
InChIInChI=1S/C22H27F3N8O2/c1-11-16-18(33(2)17(19(34)31-16)21(35-3)5-4-6-21)32-20(28-11)30-13-7-12(8-13)29-15-10-26-14(9-27-15)22(23,24)25/h9-10,12-13,17H,4-8H2,1-3H3,(H,27,29)(H,31,34)(H,28,30,32)
InChIKeyPDTBFCHJEVZTCV-UHFFFAOYSA-N
XLogP2.97
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146195193) is 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is COC1(C2C(=O)Nc3c(C)nc(NC4CC(Nc5cnc(C(F)(F)F)cn5)C4)nc3N2C)CCC1.
What is the InChIKey of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is PDTBFCHJEVZTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N8O2/c1-11-16-18(33(2)17(19(34)31-16)21(35-3)5-4-6-21)32-20(28-11)30-13-7-12(8-13)29-15-10-26-14(9-27-15)22(23,24)25/h9-10,12-13,17H,4-8H2,1-3H3,(H,27,29)(H,31,34)(H,28,30,32).
What are the key properties of 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one?
7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 492.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).