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

C20H24F3N7O2 — CID 146194704

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H24F3N7O2/c1-9(2)15-17(31)28-14-10(3)26-19(29-16(14)30(15)4)27-11-5-12(6-11)32-13-7-24-18(25-8-13)20(21,22)23/h7-9,11-12,15H,5-6H2,1-4H3,(H,28,31)(H,26,27,29)/t11?,12?,15-/m0/s1
InChIKeyBOTIUJKOUYDOTR-QOZQQMKHSA-N
MW451.45 g/mol
LogP3.03
Rot. Bonds5

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

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146194704) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
PubChem CID146194704
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C20H24F3N7O2/c1-9(2)15-17(31)28-14-10(3)26-19(29-16(14)30(15)4)27-11-5-12(6-11)32-13-7-24-18(25-8-13)20(21,22)23/h7-9,11-12,15H,5-6H2,1-4H3,(H,28,31)(H,26,27,29)/t11?,12?,15-/m0/s1
InChIKeyBOTIUJKOUYDOTR-QOZQQMKHSA-N
XLogP3.03
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146193965
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146193967
(7S)-2-[[3-(5-fluoropyrimidin-2-yl)oxycyclobutyl]amino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 146194158
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194187
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194188
(7S)-2-[[3-(5-fluoropyrimidin-2-yl)oxycyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194521
(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one
CID 146194524
(7S)-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194778
(7S)-7-(1-methoxyethyl)-4,8-dimethyl-2-[[3-[methyl-[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194781
(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

Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one (CID 146194704) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is BOTIUJKOUYDOTR-QOZQQMKHSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-9(2)15-17(31)28-14-10(3)26-19(29-16(14)30(15)4)27-11-5-12(6-11)32-13-7-24-18(25-8-13)20(21,22)23/h7-9,11-12,15H,5-6H2,1-4H3,(H,28,31)(H,26,27,29)/t11?,12?,15-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 451.45 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).