(7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one

C20H22F3N5O3 — CID 146195233

IUPAC(7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@@H]2CO[C@H](COc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22F3N5O3/c1-9-17-18(28(3)10(2)19(29)26-17)27-20(24-9)25-11-4-13(30-7-11)8-31-12-5-14(21)16(23)15(22)6-12/h5-6,10-11,13H,4,7-8H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11-,13-/m0/s1
InChIKeySASBRMLVCUCJHM-GVXVVHGQSA-N
MW437.42 g/mol
LogP2.63
Rot. Bonds5

About (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one

(7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one (PubChem CID 146195233) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
PubChem CID146195233
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Name(7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@@H]2CO[C@H](COc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H22F3N5O3/c1-9-17-18(28(3)10(2)19(29)26-17)27-20(24-9)25-11-4-13(30-7-11)8-31-12-5-14(21)16(23)15(22)6-12/h5-6,10-11,13H,4,7-8H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11-,13-/m0/s1
InChIKeySASBRMLVCUCJHM-GVXVVHGQSA-N
XLogP2.63
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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)-2-[[3-(3,4-difluorophenoxy)cyclobutyl]amino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146194051
(7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one
CID 146202997
(7S)-4,7,8-trimethyl-2-[(3-methylcyclobutyl)amino]-5,7-dihydropteridin-6-one
CID 146202390
(7R)-7-(hydroxymethyl)-4,8-dimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5,7-dihydropteridin-6-one;methane
CID 161040999
(7S)-4,7,8-trimethyl-2-[[3-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146194799
(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
1-(2,3,4-trifluorophenyl)-3-[3-[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea
CID 146194667
(7S)-4,7,8-trimethyl-2-[[3-[[4-(trifluoromethyl)-2-pyridinyl]methoxy]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 176855005
7-(methoxymethyl)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]amino]-5H-pteridin-6-one
CID 146195117
4,8-dimethyl-2-[[3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202905

Frequently Asked Questions

What is the IUPAC name of (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?
The IUPAC name of (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) is (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one is Cc1nc(N[C@@H]2CO[C@H](COc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?
The InChIKey is SASBRMLVCUCJHM-GVXVVHGQSA-N. The full InChI is InChI=1S/C20H22F3N5O3/c1-9-17-18(28(3)10(2)19(29)26-17)27-20(24-9)25-11-4-13(30-7-11)8-31-12-5-14(21)16(23)15(22)6-12/h5-6,10-11,13H,4,7-8H2,1-3H3,(H,26,29)(H,24,25,27)/t10-,11-,13-/m0/s1.
What are the key properties of (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one?
(7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one has a molecular weight of 437.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,7,8-trimethyl-2-[[(3S,5S)-5-[(3,4,5-trifluorophenoxy)methyl]oxolan-3-yl]amino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).