(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one

C42H46F6N8O4 — CID 158074135

IUPAC(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(C[C@@H]2CC[C@H](Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(C[C@H]2CC[C@@H](Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/2C21H23F3N4O2/c2*1-10-19-20(28(3)11(2)21(29)27-19)26-17(25-10)7-12-4-5-13(6-12)30-14-8-15(22)18(24)16(23)9-14/h2*8-9,11-13H,4-7H2,1-3H3,(H,27,29)/t11-,12+,13-;11-,12-,13+/m00/s1
InChIKeyFMDXPGMRZLPMCI-IUNQPFTESA-N
MW840.87 g/mol
LogP7.54
Rot. Bonds8

About (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 158074135) has the molecular formula C42H46F6N8O4 and a molecular weight of 840.87 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID158074135
Molecular FormulaC42H46F6N8O4
Molecular Weight840.87 g/mol
Exact Mass840.35
IUPAC Name(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(C[C@@H]2CC[C@H](Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(C[C@H]2CC[C@@H](Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/2C21H23F3N4O2/c2*1-10-19-20(28(3)11(2)21(29)27-19)26-17(25-10)7-12-4-5-13(6-12)30-14-8-15(22)18(24)16(23)9-14/h2*8-9,11-13H,4-7H2,1-3H3,(H,27,29)/t11-,12+,13-;11-,12-,13+/m00/s1
InChIKeyFMDXPGMRZLPMCI-IUNQPFTESA-N
XLogP7.54
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.87
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one with MolForge

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Related Compounds

(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 159619875
(7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one
CID 146202997
methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one
CID 167677756
methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 167573844
(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane
CID 161040999
(7S)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194051
(7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 157437342
(7S)-4,7,8-trimethyl-2-[[(3S,5R)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(3R,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
CID 159412214
(7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146195233
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 160841553
5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane
CID 159764589
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 162093529

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one (CID 158074135) is (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one is Cc1nc(C[C@@H]2CC[C@H](Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.Cc1nc(C[C@H]2CC[C@@H](Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is FMDXPGMRZLPMCI-IUNQPFTESA-N. The full InChI is InChI=1S/2C21H23F3N4O2/c2*1-10-19-20(28(3)11(2)21(29)27-19)26-17(25-10)7-12-4-5-13(6-12)30-14-8-15(22)18(24)16(23)9-14/h2*8-9,11-13H,4-7H2,1-3H3,(H,27,29)/t11-,12+,13-;11-,12-,13+/m00/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 840.87 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 158074135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).