4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid

C87H110N20O16 — CID 157190608

IUPAC4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1C1CCCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1CCC(C)C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(CCC(C)C)[C@H](C)C(=O)N2C
InChIInChI=1S/C23H29N5O4.C22H29N5O4.C21H25N5O4.C21H27N5O4/c1-4-17-21(29)27(2)18-13-24-23(26-20(18)28(17)15-8-6-5-7-9-15)25-16-11-10-14(22(30)31)12-19(16)32-3;1-6-16-20(28)26(4)17-12-23-22(25-19(17)27(16)10-9-13(2)3)24-15-8-7-14(21(29)30)11-18(15)31-5;1-12-19(27)25(2)16-11-22-21(24-18(16)26(12)14-6-4-5-7-14)23-15-9-8-13(20(28)29)10-17(15)30-3;1-12(2)8-9-26-13(3)19(27)25(4)16-11-22-21(24-18(16)26)23-15-7-6-14(20(28)29)10-17(15)30-5/h10-13,15,17H,4-9H2,1-3H3,(H,30,31)(H,24,25,26);7-8,11-13,16H,6,9-10H2,1-5H3,(H,29,30)(H,23,24,25);8-12,14H,4-7H2,1-3H3,(H,28,29)(H,22,23,24);6-7,10-13H,8-9H2,1-5H3,(H,28,29)(H,22,23,24)/t17-;16-;12-;13-/m1111/s1
InChIKeyAPQPFHGJFTVYNB-IMDDFPTHSA-N
MW1691.96 g/mol
LogP13.54
Rot. Bonds26

About 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid

4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid (PubChem CID 157190608) has the molecular formula C87H110N20O16 and a molecular weight of 1691.96 g/mol. Its IUPAC name is 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
PubChem CID157190608
Molecular FormulaC87H110N20O16
Molecular Weight1691.96 g/mol
Exact Mass1690.84
IUPAC Name4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1C1CCCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1CCC(C)C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(CCC(C)C)[C@H](C)C(=O)N2C
InChIInChI=1S/C23H29N5O4.C22H29N5O4.C21H25N5O4.C21H27N5O4/c1-4-17-21(29)27(2)18-13-24-23(26-20(18)28(17)15-8-6-5-7-9-15)25-16-11-10-14(22(30)31)12-19(16)32-3;1-6-16-20(28)26(4)17-12-23-22(25-19(17)27(16)10-9-13(2)3)24-15-8-7-14(21(29)30)11-18(15)31-5;1-12-19(27)25(2)16-11-22-21(24-18(16)26(12)14-6-4-5-7-14)23-15-9-8-13(20(28)29)10-17(15)30-3;1-12(2)8-9-26-13(3)19(27)25(4)16-11-22-21(24-18(16)26)23-15-7-6-14(20(28)29)10-17(15)30-5/h10-13,15,17H,4-9H2,1-3H3,(H,30,31)(H,24,25,26);7-8,11-13,16H,6,9-10H2,1-5H3,(H,29,30)(H,23,24,25);8-12,14H,4-7H2,1-3H3,(H,28,29)(H,22,23,24);6-7,10-13H,8-9H2,1-5H3,(H,28,29)(H,22,23,24)/t17-;16-;12-;13-/m1111/s1
InChIKeyAPQPFHGJFTVYNB-IMDDFPTHSA-N
XLogP13.54
TPSA431.56 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001691.96
LogP ≤ 513.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

Analyze 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid (CID 157190608) is 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1C1CCCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1CCC(C)C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(CCC(C)C)[C@H](C)C(=O)N2C.
What is the InChIKey of 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid?
The InChIKey is APQPFHGJFTVYNB-IMDDFPTHSA-N. The full InChI is InChI=1S/C23H29N5O4.C22H29N5O4.C21H25N5O4.C21H27N5O4/c1-4-17-21(29)27(2)18-13-24-23(26-20(18)28(17)15-8-6-5-7-9-15)25-16-11-10-14(22(30)31)12-19(16)32-3;1-6-16-20(28)26(4)17-12-23-22(25-19(17)27(16)10-9-13(2)3)24-15-8-7-14(21(29)30)11-18(15)31-5;1-12-19(27)25(2)16-11-22-21(24-18(16)26(12)14-6-4-5-7-14)23-15-9-8-13(20(28)29)10-17(15)30-3;1-12(2)8-9-26-13(3)19(27)25(4)16-11-22-21(24-18(16)26)23-15-7-6-14(20(28)29)10-17(15)30-5/h10-13,15,17H,4-9H2,1-3H3,(H,30,31)(H,24,25,26);7-8,11-13,16H,6,9-10H2,1-5H3,(H,29,30)(H,23,24,25);8-12,14H,4-7H2,1-3H3,(H,28,29)(H,22,23,24);6-7,10-13H,8-9H2,1-5H3,(H,28,29)(H,22,23,24)/t17-;16-;12-;13-/m1111/s1.
What are the key properties of 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid?
4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid has a molecular weight of 1691.96 g/mol, XLogP of 13.54, 26 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7R)-8-cyclohexyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-5,7-dimethyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid;4-[[(7R)-7-ethyl-5-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 157190608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).