4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide

C21H28N6O3 — CID 171355050

IUPAC4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1Nc1ncc2c(n1)N(CCC(C)C)[C@H](C)C(=O)N2C
InChIInChI=1S/C21H28N6O3/c1-12(2)8-9-27-13(3)20(29)26(4)16-11-23-21(25-19(16)27)24-15-7-6-14(18(22)28)10-17(15)30-5/h6-7,10-13H,8-9H2,1-5H3,(H2,22,28)(H,23,24,25)/t13-/m1/s1
InChIKeyMYWJJVXRJBLKLW-CYBMUJFWSA-N
MW412.49 g/mol
LogP2.55
Rot. Bonds7

About 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide

4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide (PubChem CID 171355050) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
PubChem CID171355050
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1Nc1ncc2c(n1)N(CCC(C)C)[C@H](C)C(=O)N2C
InChIInChI=1S/C21H28N6O3/c1-12(2)8-9-27-13(3)20(29)26(4)16-11-23-21(25-19(16)27)24-15-7-6-14(18(22)28)10-17(15)30-5/h6-7,10-13H,8-9H2,1-5H3,(H2,22,28)(H,23,24,25)/t13-/m1/s1
InChIKeyMYWJJVXRJBLKLW-CYBMUJFWSA-N
XLogP2.55
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide with MolForge

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Related Compounds

4-[[5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 11376098
4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 11238573
(7R)-2-(4-amino-2-methoxyanilino)-5,7-dimethyl-8-(2-methylprop-2-enyl)-7H-pteridin-6-one
CID 89246483
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 143660516
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
CID 11489338
4-[[(7R)-5,7-dimethyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 11157114
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide
CID 44549067
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
4-[(9-butan-2-yl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 163818079
4-[(9-cyclopentyl-5,7,8-trimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid
CID 68739870

Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?
The IUPAC name of 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide (CID 171355050) is 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide.
What is the SMILES notation for 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?
The canonical SMILES for 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1Nc1ncc2c(n1)N(CCC(C)C)[C@H](C)C(=O)N2C.
What is the InChIKey of 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?
The InChIKey is MYWJJVXRJBLKLW-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-12(2)8-9-27-13(3)20(29)26(4)16-11-23-21(25-19(16)27)24-15-7-6-14(18(22)28)10-17(15)30-5/h6-7,10-13H,8-9H2,1-5H3,(H2,22,28)(H,23,24,25)/t13-/m1/s1.
What are the key properties of 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide?
4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide has a molecular weight of 412.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzamide is sourced from PubChem (CID 171355050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).