(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one

C25H35N5O2 — CID 171081046

IUPAC(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCC(C)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c(OC)c1
InChIInChI=1S/C25H35N5O2/c1-6-16(3)17-12-13-19(22(14-17)32-5)27-25-26-15-21-23(28-25)30(18-10-8-9-11-18)20(7-2)24(31)29(21)4/h12-16,18,20H,6-11H2,1-5H3,(H,26,27,28)/t16?,20-/m1/s1
InChIKeyDQJLEFAWGKCKSI-OTOKDRCRSA-N
MW437.59 g/mol
LogP5.25
Rot. Bonds7

About (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one

(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one (PubChem CID 171081046) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
PubChem CID171081046
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCC(C)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c(OC)c1
InChIInChI=1S/C25H35N5O2/c1-6-16(3)17-12-13-19(22(14-17)32-5)27-25-26-15-21-23(28-25)30(18-10-8-9-11-18)20(7-2)24(31)29(21)4/h12-16,18,20H,6-11H2,1-5H3,(H,26,27,28)/t16?,20-/m1/s1
InChIKeyDQJLEFAWGKCKSI-OTOKDRCRSA-N
XLogP5.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one with MolForge

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Related Compounds

8-cyclopentyl-7-ethyl-2-(2-methoxy-4-propan-2-ylanilino)-5-methyl-7H-pteridin-6-one
CID 171081017
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
(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
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
(7R)-8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[1-(piperidin-4-ylamino)ethenyl]anilino]-5-methyl-7H-pteridin-6-one
CID 89133996
methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate
CID 178015453
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
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
(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
8-cyclopentyl-7-ethyl-2-[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]triazol-1-yl]anilino]-5-methyl-7H-pteridin-6-one
CID 175603828
(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410
(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
CID 66670576

Frequently Asked Questions

What is the IUPAC name of (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one?
The IUPAC name of (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one (CID 171081046) is (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one?
The canonical SMILES for (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one is CCC(C)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c(OC)c1.
What is the InChIKey of (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one?
The InChIKey is DQJLEFAWGKCKSI-OTOKDRCRSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-6-16(3)17-12-13-19(22(14-17)32-5)27-25-26-15-21-23(28-25)30(18-10-8-9-11-18)20(7-2)24(31)29(21)4/h12-16,18,20H,6-11H2,1-5H3,(H,26,27,28)/t16?,20-/m1/s1.
What are the key properties of (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one?
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one has a molecular weight of 437.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 171081046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).