3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide

C28H41N7O3 — CID 11489338

IUPAC3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCC(C)C)C(C)(C)C(=O)N2C
InChIInChI=1S/C28H41N7O3/c1-18(2)10-15-35-24-22(34(6)26(37)28(35,3)4)17-29-27(32-24)31-21-9-8-19(16-23(21)38-7)25(36)30-20-11-13-33(5)14-12-20/h8-9,16-18,20H,10-15H2,1-7H3,(H,30,36)(H,29,31,32)
InChIKeyZEGDJVOZMXVNJP-UHFFFAOYSA-N
MW523.68 g/mol
LogP3.66
Rot. Bonds8

About 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide (PubChem CID 11489338) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
PubChem CID11489338
Molecular FormulaC28H41N7O3
Molecular Weight523.68 g/mol
Exact Mass523.33
IUPAC Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCC(C)C)C(C)(C)C(=O)N2C
InChIInChI=1S/C28H41N7O3/c1-18(2)10-15-35-24-22(34(6)26(37)28(35,3)4)17-29-27(32-24)31-21-9-8-19(16-23(21)38-7)25(36)30-20-11-13-33(5)14-12-20/h8-9,16-18,20H,10-15H2,1-7H3,(H,30,36)(H,29,31,32)
InChIKeyZEGDJVOZMXVNJP-UHFFFAOYSA-N
XLogP3.66
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25253837
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-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylethyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58015035
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
4-[[7,7-difluoro-5-methyl-9-[(3R)-3-methylcyclopentyl]-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25255105
4-[(9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 24936043
4-[[(7S)-9-cyclopentyl-5,7-dimethyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25015396
4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 42610722
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785
4-[(9-cyclopentyl-7-ethynyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 143783258
4-methylpentan-2-yl 2-[2-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-9-yl]ethanimidate
CID 68681807

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide (CID 11489338) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCC(C)C)C(C)(C)C(=O)N2C.
What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide?
The InChIKey is ZEGDJVOZMXVNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-18(2)10-15-35-24-22(34(6)26(37)28(35,3)4)17-29-27(32-24)31-21-9-8-19(16-23(21)38-7)25(36)30-20-11-13-33(5)14-12-20/h8-9,16-18,20H,10-15H2,1-7H3,(H,30,36)(H,29,31,32).
What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide?
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide has a molecular weight of 523.68 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5,7,7-trimethyl-8-(3-methylbutyl)-6-oxopteridin-2-yl]amino]benzamide is sourced from PubChem (CID 11489338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).