(7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one

C20H22F3N5O2 — CID 146202997

IUPAC(7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCC2CC(Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22F3N5O2/c1-9-17-18(28(3)10(2)19(29)26-17)27-20(25-9)24-8-11-4-12(5-11)30-13-6-14(21)16(23)15(22)7-13/h6-7,10-12H,4-5,8H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11?,12?/m0/s1
InChIKeyHFSQBOHUYIPKBD-UNXYVOJBSA-N
MW421.42 g/mol
LogP3.25
Rot. Bonds5

About (7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146202997) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146202997
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name(7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one
SMILESCc1nc(NCC2CC(Oc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22F3N5O2/c1-9-17-18(28(3)10(2)19(29)26-17)27-20(25-9)24-8-11-4-12(5-11)30-13-6-14(21)16(23)15(22)7-13/h6-7,10-12H,4-5,8H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11?,12?/m0/s1
InChIKeyHFSQBOHUYIPKBD-UNXYVOJBSA-N
XLogP3.25
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
(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
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[3-[(S)-(3,4,5-trifluorophenyl)sulfinyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 162093529
(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 159619875
(7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 153355825
7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one
CID 146195117
(7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one
CID 146194616
(7S)-4,7,8-trimethyl-2-[(3-methylcyclobutyl)amino]-5,7-dihydropteridin-6-one
CID 146202390
(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 153355529

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one (CID 146202997) is (7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one is Cc1nc(NCC2CC(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-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is HFSQBOHUYIPKBD-UNXYVOJBSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-9-17-18(28(3)10(2)19(29)26-17)27-20(25-9)24-8-11-4-12(5-11)30-13-6-14(21)16(23)15(22)7-13/h6-7,10-12H,4-5,8H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11?,12?/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 421.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).