(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one

C23H28F3N5O — CID 160841553

IUPAC(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(NCc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C23H28F3N5O/c1-11(2)21-23(32)30-20-12(3)28-18(29-22(20)31(21)4)9-13-5-15(6-13)27-10-14-7-16(24)19(26)17(25)8-14/h7-8,11,13,15,21,27H,5-6,9-10H2,1-4H3,(H,30,32)/t13?,15?,21-/m0/s1
InChIKeySICHONZLGUVFMQ-CQGXBLDFSA-N
MW447.51 g/mol
LogP3.73
Rot. Bonds6

About (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one

(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one (PubChem CID 160841553) has the molecular formula C23H28F3N5O and a molecular weight of 447.51 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
PubChem CID160841553
Molecular FormulaC23H28F3N5O
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Name(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CC(NCc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C23H28F3N5O/c1-11(2)21-23(32)30-20-12(3)28-18(29-22(20)31(21)4)9-13-5-15(6-13)27-10-14-7-16(24)19(26)17(25)8-14/h7-8,11,13,15,21,27H,5-6,9-10H2,1-4H3,(H,30,32)/t13?,15?,21-/m0/s1
InChIKeySICHONZLGUVFMQ-CQGXBLDFSA-N
XLogP3.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7S)-2-[[3-[(5-fluoro-2-pyridinyl)amino]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 148501173
(7S)-2-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane
CID 167602923
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
(7S)-2-[(1-acetylazetidin-3-yl)methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 148652579
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 159518583
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane
CID 160739955
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 167606952
5-chloro-2-[[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]methyl]triazole-4-carbonitrile
CID 158813127
(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
(7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 160924594
(7S)-4,8-dimethyl-2-(methylamino)-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645151
(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 159619875

Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one (CID 160841553) is (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one is Cc1nc(CC2CC(NCc3cc(F)c(F)c(F)c3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
The InChIKey is SICHONZLGUVFMQ-CQGXBLDFSA-N. The full InChI is InChI=1S/C23H28F3N5O/c1-11(2)21-23(32)30-20-12(3)28-18(29-22(20)31(21)4)9-13-5-15(6-13)27-10-14-7-16(24)19(26)17(25)8-14/h7-8,11,13,15,21,27H,5-6,9-10H2,1-4H3,(H,30,32)/t13?,15?,21-/m0/s1.
What are the key properties of (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one?
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one has a molecular weight of 447.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[(3,4,5-trifluorophenyl)methylamino]cyclobutyl]methyl]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 160841553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).