(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol

C18H22F3N7O2 — CID 146202332

IUPAC(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol
SMILESCc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(O)[C@H](C)N2C
InChIInChI=1S/C18H22F3N7O2/c1-8-13-14(28(3)9(2)15(29)26-13)27-17(24-8)25-10-4-11(5-10)30-12-6-22-16(23-7-12)18(19,20)21/h6-7,9-11,15,26,29H,4-5H2,1-3H3,(H,24,25,27)/t9-,10?,11?,15?/m0/s1
InChIKeyLURVMGIOHIVGTH-YMPWGHJTSA-N
MW425.42 g/mol
LogP2.18
Rot. Bonds4

About (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol

(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol (PubChem CID 146202332) has the molecular formula C18H22F3N7O2 and a molecular weight of 425.42 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol
PubChem CID146202332
Molecular FormulaC18H22F3N7O2
Molecular Weight425.42 g/mol
Exact Mass425.18
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol
SMILESCc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(O)[C@H](C)N2C
InChIInChI=1S/C18H22F3N7O2/c1-8-13-14(28(3)9(2)15(29)26-13)27-17(24-8)25-10-4-11(5-10)30-12-6-22-16(23-7-12)18(19,20)21/h6-7,9-11,15,26,29H,4-5H2,1-3H3,(H,24,25,27)/t9-,10?,11?,15?/m0/s1
InChIKeyLURVMGIOHIVGTH-YMPWGHJTSA-N
XLogP2.18
TPSA108.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol (CID 146202332) is (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol is Cc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1NC(O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol?
The InChIKey is LURVMGIOHIVGTH-YMPWGHJTSA-N. The full InChI is InChI=1S/C18H22F3N7O2/c1-8-13-14(28(3)9(2)15(29)26-13)27-17(24-8)25-10-4-11(5-10)30-12-6-22-16(23-7-12)18(19,20)21/h6-7,9-11,15,26,29H,4-5H2,1-3H3,(H,24,25,27)/t9-,10?,11?,15?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol?
(7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol has a molecular weight of 425.42 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-6,7-dihydro-5H-pteridin-6-ol is sourced from PubChem (CID 146202332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).