(4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate

C24H30FN5O3 — CID 158013457

IUPAC(4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate
SMILESCc1nc(CC2CC(N(C)C(=O)Oc3ccc(F)cc3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C24H30FN5O3/c1-13(2)21-23(31)28-20-14(3)26-19(27-22(20)30(21)5)12-15-10-17(11-15)29(4)24(32)33-18-8-6-16(25)7-9-18/h6-9,13,15,17,21H,10-12H2,1-5H3,(H,28,31)
InChIKeyXYIIPPBNLBYKQD-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.79
Rot. Bonds5

About (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate

(4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate (PubChem CID 158013457) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate.

Molecular Properties

Compound Name(4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate
PubChem CID158013457
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Name(4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate
SMILESCc1nc(CC2CC(N(C)C(=O)Oc3ccc(F)cc3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C24H30FN5O3/c1-13(2)21-23(31)28-20-14(3)26-19(27-22(20)30(21)5)12-15-10-17(11-15)29(4)24(32)33-18-8-6-16(25)7-9-18/h6-9,13,15,17,21H,10-12H2,1-5H3,(H,28,31)
InChIKeyXYIIPPBNLBYKQD-UHFFFAOYSA-N
XLogP3.79
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate with MolForge

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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-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 158963060
(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
(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)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 159518583
(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
N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 153444619
methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 167573844
(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 159619875
2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194751
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
(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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate?
The IUPAC name of (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate (CID 158013457) is (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate.
What is the SMILES notation for (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate?
The canonical SMILES for (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate is Cc1nc(CC2CC(N(C)C(=O)Oc3ccc(F)cc3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate?
The InChIKey is XYIIPPBNLBYKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-13(2)21-23(31)28-20-14(3)26-19(27-22(20)30(21)5)12-15-10-17(11-15)29(4)24(32)33-18-8-6-16(25)7-9-18/h6-9,13,15,17,21H,10-12H2,1-5H3,(H,28,31).
What are the key properties of (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate?
(4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate has a molecular weight of 455.53 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate is sourced from PubChem (CID 158013457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).