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

C19H22F3N7O2 — CID 146194524

IUPAC(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one
SMILESCc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C19H22F3N7O2/c1-9-14-15(28(3)10(2)16(30)29(14)4)27-18(25-9)26-11-5-12(6-11)31-13-7-23-17(24-8-13)19(20,21)22/h7-8,10-12H,5-6H2,1-4H3,(H,25,26,27)/t10-,11?,12?/m0/s1
InChIKeyQYIPPQJVLMDDRC-UNXYVOJBSA-N
MW437.43 g/mol
LogP2.42
Rot. Bonds4

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

(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one (PubChem CID 146194524) has the molecular formula C19H22F3N7O2 and a molecular weight of 437.43 g/mol. Its IUPAC name is (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one
PubChem CID146194524
Molecular FormulaC19H22F3N7O2
Molecular Weight437.43 g/mol
Exact Mass437.18
IUPAC Name(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one
SMILESCc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C19H22F3N7O2/c1-9-14-15(28(3)10(2)16(30)29(14)4)27-18(25-9)26-11-5-12(6-11)31-13-7-23-17(24-8-13)19(20,21)22/h7-8,10-12H,5-6H2,1-4H3,(H,25,26,27)/t10-,11?,12?/m0/s1
InChIKeyQYIPPQJVLMDDRC-UNXYVOJBSA-N
XLogP2.42
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one?
The IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one (CID 146194524) is (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one.
What is the SMILES notation for (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one?
The canonical SMILES for (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one is Cc1nc(NC2CC(Oc3cnc(C(F)(F)F)nc3)C2)nc2c1N(C)C(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one?
The InChIKey is QYIPPQJVLMDDRC-UNXYVOJBSA-N. The full InChI is InChI=1S/C19H22F3N7O2/c1-9-14-15(28(3)10(2)16(30)29(14)4)27-18(25-9)26-11-5-12(6-11)31-13-7-23-17(24-8-13)19(20,21)22/h7-8,10-12H,5-6H2,1-4H3,(H,25,26,27)/t10-,11?,12?/m0/s1.
What are the key properties of (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one?
(7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one has a molecular weight of 437.43 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,5,7,8-tetramethyl-2-[[3-[2-(trifluoromethyl)pyrimidin-5-yl]oxycyclobutyl]amino]-7H-pteridin-6-one is sourced from PubChem (CID 146194524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).