methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate

C23H28FN5O4 — CID 178015453

IUPACmethyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)OC)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C23H28FN5O4/c1-5-17-21(30)28(2)18-12-25-23(27-20(18)29(17)13-8-6-7-9-13)26-16-11-15(24)14(22(31)33-4)10-19(16)32-3/h10-13,17H,5-9H2,1-4H3,(H,25,26,27)/t17-/m1/s1
InChIKeyKIEBBMFRGCYUTG-QGZVFWFLSA-N
MW457.51 g/mol
LogP3.66
Rot. Bonds6

About methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate

methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate (PubChem CID 178015453) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate
PubChem CID178015453
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Namemethyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)OC)cc3OC)nc2N1C1CCCC1
InChIInChI=1S/C23H28FN5O4/c1-5-17-21(30)28(2)18-12-25-23(27-20(18)29(17)13-8-6-7-9-13)26-16-11-15(24)14(22(31)33-4)10-19(16)32-3/h10-13,17H,5-9H2,1-4H3,(H,25,26,27)/t17-/m1/s1
InChIKeyKIEBBMFRGCYUTG-QGZVFWFLSA-N
XLogP3.66
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate with MolForge

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Related Compounds

8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
2-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 171618457
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046
(7R)-2-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl)-2-methoxyanilino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081944
ethyl 5-[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxyphenyl]-1,3,4-oxadiazole-2-carboxylate
CID 175603854
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
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[1-(piperidin-4-ylamino)ethenyl]anilino]-5-methyl-7H-pteridin-6-one
CID 89133996
4-[[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]methyl]-3-methoxybenzoic acid
CID 175603860
(2S)-6-amino-2-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]hexanoic acid
CID 66670431

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate?
The IUPAC name of methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate (CID 178015453) is methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate.
What is the SMILES notation for methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate?
The canonical SMILES for methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate is CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(C(=O)OC)cc3OC)nc2N1C1CCCC1.
What is the InChIKey of methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate?
The InChIKey is KIEBBMFRGCYUTG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-5-17-21(30)28(2)18-12-25-23(27-20(18)29(17)13-8-6-7-9-13)26-16-11-15(24)14(22(31)33-4)10-19(16)32-3/h10-13,17H,5-9H2,1-4H3,(H,25,26,27)/t17-/m1/s1.
What are the key properties of methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate?
methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate has a molecular weight of 457.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate is sourced from PubChem (CID 178015453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).