4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid

C25H31N7O3 — CID 171637316

IUPAC4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid
SMILESCC[C@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C25H31N7O3/c1-4-19-23-30-29-15(2)32(23)20-13-26-25(27-18-11-10-17(24(33)34)12-21(18)35-3)28-22(20)31(19)14-16-8-6-5-7-9-16/h10-13,16,19H,4-9,14H2,1-3H3,(H,33,34)(H,26,27,28)/t19-/m0/s1
InChIKeyRIVWDEXFPXUHSP-IBGZPJMESA-N
MW477.57 g/mol
LogP4.67
Rot. Bonds7

About 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid

4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid (PubChem CID 171637316) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid
PubChem CID171637316
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid
SMILESCC[C@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1CC1CCCCC1
InChIInChI=1S/C25H31N7O3/c1-4-19-23-30-29-15(2)32(23)20-13-26-25(27-18-11-10-17(24(33)34)12-21(18)35-3)28-22(20)31(19)14-16-8-6-5-7-9-16/h10-13,16,19H,4-9,14H2,1-3H3,(H,33,34)(H,26,27,28)/t19-/m0/s1
InChIKeyRIVWDEXFPXUHSP-IBGZPJMESA-N
XLogP4.67
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-(1-iodoethyl)-3-methoxybenzamide
CID 171639302
4-[[(4R)-4-ethyl-5-[(4-fluorophenyl)methyl]-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162667383
3-[8-[2-[4-[4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoyl]piperazin-1-yl]ethylamino]-4-methyl-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 171637410
4-[[(7R)-8-cyclopentyl-5,7-diethyl-6,7-dihydropteridin-2-yl]amino]-3-methoxybenzoic acid
CID 58009762
4-[(9-cyclopentyl-5-ethoxycarbonyl-2,4,9,11,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-12-yl)amino]-3-methoxybenzoic acid
CID 68572211
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
4-[(5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)amino]-3-methoxy-N-methylbenzamide
CID 66672556
4-[(7-ethyl-5-methyl-6-oxo-8-pentan-3-yl-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 143660516
4-[[(7R)-7-ethyl-5-methyl-6-oxo-8-phenyl-7H-pteridin-2-yl]amino]-3-methoxybenzoic acid
CID 59989659
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
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid (CID 171637316) is 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid is CC[C@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1CC1CCCCC1.
What is the InChIKey of 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid?
The InChIKey is RIVWDEXFPXUHSP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N7O3/c1-4-19-23-30-29-15(2)32(23)20-13-26-25(27-18-11-10-17(24(33)34)12-21(18)35-3)28-22(20)31(19)14-16-8-6-5-7-9-16/h10-13,16,19H,4-9,14H2,1-3H3,(H,33,34)(H,26,27,28)/t19-/m0/s1.
What are the key properties of 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid?
4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid has a molecular weight of 477.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-5-(cyclohexylmethyl)-4-ethyl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 171637316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).