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

C22H26F3N7O3 — CID 146202348

IUPAC(7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC1([C@H]2C(=O)Nc3c(C)nc(NC4CC(Oc5cnc(C(F)(F)F)nc5)C4)nc3N2C)CCC1
InChIInChI=1S/C22H26F3N7O3/c1-11-15-17(32(2)16(18(33)30-15)21(34-3)5-4-6-21)31-20(28-11)29-12-7-13(8-12)35-14-9-26-19(27-10-14)22(23,24)25/h9-10,12-13,16H,4-8H2,1-3H3,(H,30,33)(H,28,29,31)/t12?,13?,16-/m1/s1
InChIKeyOGDBMTRAJTYQHC-SEEARECTSA-N
MW493.49 g/mol
LogP2.94
Rot. Bonds6

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

(7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146202348) has the molecular formula C22H26F3N7O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is (7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146202348
Molecular FormulaC22H26F3N7O3
Molecular Weight493.49 g/mol
Exact Mass493.20
IUPAC Name(7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCOC1([C@H]2C(=O)Nc3c(C)nc(NC4CC(Oc5cnc(C(F)(F)F)nc5)C4)nc3N2C)CCC1
InChIInChI=1S/C22H26F3N7O3/c1-11-15-17(32(2)16(18(33)30-15)21(34-3)5-4-6-21)31-20(28-11)29-12-7-13(8-12)35-14-9-26-19(27-10-14)22(23,24)25/h9-10,12-13,16H,4-8H2,1-3H3,(H,30,33)(H,28,29,31)/t12?,13?,16-/m1/s1
InChIKeyOGDBMTRAJTYQHC-SEEARECTSA-N
XLogP2.94
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one
CID 146194524
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194704
(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194864
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194889
4,8-Dimethyl-7-propan-2-yl-2-[[3-[[2-(trifluoromethyl)pyrimidin-5-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194890
7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5H-pteridin-6-one
CID 146195114
7-(1-Methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146195157
7-(1-Methoxycyclobutyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146195193
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146195386
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146195388
(7S)-7-ethyl-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146195517
(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol
CID 146202332

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146202348) is (7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is COC1([C@H]2C(=O)Nc3c(C)nc(NC4CC(Oc5cnc(C(F)(F)F)nc5)C4)nc3N2C)CCC1.
What is the InChIKey of (7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is OGDBMTRAJTYQHC-SEEARECTSA-N. The full InChI is InChI=1S/C22H26F3N7O3/c1-11-15-17(32(2)16(18(33)30-15)21(34-3)5-4-6-21)31-20(28-11)29-12-7-13(8-12)35-14-9-26-19(27-10-14)22(23,24)25/h9-10,12-13,16H,4-8H2,1-3H3,(H,30,33)(H,28,29,31)/t12?,13?,16-/m1/s1.
What are the key properties of (7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 493.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).