4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

C23H36N6O2 — CID 146202331

IUPAC4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)CC3CCCCC3C)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C23H36N6O2/c1-13(2)20-22(31)26-19-15(4)24-23(27-21(19)28(20)5)25-17-11-29(12-17)18(30)10-16-9-7-6-8-14(16)3/h13-14,16-17,20H,6-12H2,1-5H3,(H,26,31)(H,24,25,27)
InChIKeyVKUUVKYIIDZGLW-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.04
Rot. Bonds5

About 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146202331) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146202331
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CN(C(=O)CC3CCCCC3C)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C23H36N6O2/c1-13(2)20-22(31)26-19-15(4)24-23(27-21(19)28(20)5)25-17-11-29(12-17)18(30)10-16-9-7-6-8-14(16)3/h13-14,16-17,20H,6-12H2,1-5H3,(H,26,31)(H,24,25,27)
InChIKeyVKUUVKYIIDZGLW-UHFFFAOYSA-N
XLogP3.04
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one with MolForge

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Launch Full Analysis

Related Compounds

(7S)-2-[[1-[2-(3,3-difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146193943
2-[[1-[2-(3,3-Difluorocyclobutyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146193947
N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide
CID 146194096
N-[3-[(4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl)amino]cyclobutyl]-4,4-difluoropiperidine-1-carboxamide
CID 146194098
1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]urea
CID 146194326
1-(4,4-Difluorocyclohexyl)-3-[3-[(4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl)amino]cyclobutyl]urea
CID 146194328
1-(4,4-difluorocyclohexyl)-3-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]amino]cyclobutyl]-1-methylurea
CID 146194395
1-(4,4-Difluorocyclohexyl)-3-[3-[(4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl)amino]cyclobutyl]-1-methylurea
CID 146194398
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146194491
4,8-Dimethyl-7-propan-2-yl-2-[[1-[3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carbonyl]azetidin-3-yl]amino]-5,7-dihydropteridin-6-one
CID 146194494
(7S)-2-[[1-(4,4-difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146195005
2-[[1-(4,4-Difluorocyclohexanecarbonyl)azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146195008

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146202331) is 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CN(C(=O)CC3CCCCC3C)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is VKUUVKYIIDZGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-13(2)20-22(31)26-19-15(4)24-23(27-21(19)28(20)5)25-17-11-29(12-17)18(30)10-16-9-7-6-8-14(16)3/h13-14,16-17,20H,6-12H2,1-5H3,(H,26,31)(H,24,25,27).
What are the key properties of 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 428.58 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[[1-[2-(2-methylcyclohexyl)acetyl]azetidin-3-yl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).