8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one

C22H31N5O — CID 171081682

IUPAC8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one
SMILESC=C/C(=C\C=C/CC)Nc1ncc2c(n1)N(C1CCCC1)C(CC)C(=O)N2C
InChIInChI=1S/C22H31N5O/c1-5-8-9-12-16(6-2)24-22-23-15-19-20(25-22)27(17-13-10-11-14-17)18(7-3)21(28)26(19)4/h6,8-9,12,15,17-18H,2,5,7,10-11,13-14H2,1,3-4H3,(H,23,24,25)/b9-8-,16-12+
InChIKeyALCNWRKBWGHFFT-JHKMCZGTSA-N
MW381.52 g/mol
LogP4.43
Rot. Bonds7

About 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one

8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one (PubChem CID 171081682) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one
PubChem CID171081682
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one
SMILESC=C/C(=C\C=C/CC)Nc1ncc2c(n1)N(C1CCCC1)C(CC)C(=O)N2C
InChIInChI=1S/C22H31N5O/c1-5-8-9-12-16(6-2)24-22-23-15-19-20(25-22)27(17-13-10-11-14-17)18(7-3)21(28)26(19)4/h6,8-9,12,15,17-18H,2,5,7,10-11,13-14H2,1,3-4H3,(H,23,24,25)/b9-8-,16-12+
InChIKeyALCNWRKBWGHFFT-JHKMCZGTSA-N
XLogP4.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(4-methylanilino)-7H-pteridin-6-one
CID 171081916
(7R)-2-[1-[1-(2-aminoacetyl)piperidin-4-yl]ethylamino]-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 67016774
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[[(1S)-1-piperidin-4-ylethyl]amino]-7H-pteridin-6-one
CID 67016567
8-cyclopentyl-7-ethyl-2-[[(1S)-1-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]ethyl]amino]-5-methyl-7H-pteridin-6-one
CID 67016905
2-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzamide
CID 171618457
8-cyclopentyl-7-ethyl-2-(4-fluoro-2-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 171081446
N-cyclohexyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzamide
CID 163503299
2-[4-[1-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]ethyl]piperidin-1-yl]acetonitrile
CID 87237527
8-cyclopentyl-7-ethyl-5-methyl-2-[2-(naphthalen-1-ylmethylidene)hydrazinyl]-7H-pteridin-6-one
CID 175354008
tert-butyl 4-[1-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]ethyl]piperidine-1-carboxylate
CID 44625023
(7R)-2-(4-butan-2-yl-2-methoxyanilino)-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one
CID 171081046
8-cyclopentyl-2-[2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 175122644

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one?
The IUPAC name of 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one (CID 171081682) is 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one.
What is the SMILES notation for 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one?
The canonical SMILES for 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one is C=C/C(=C\C=C/CC)Nc1ncc2c(n1)N(C1CCCC1)C(CC)C(=O)N2C.
What is the InChIKey of 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one?
The InChIKey is ALCNWRKBWGHFFT-JHKMCZGTSA-N. The full InChI is InChI=1S/C22H31N5O/c1-5-8-9-12-16(6-2)24-22-23-15-19-20(25-22)27(17-13-10-11-14-17)18(7-3)21(28)26(19)4/h6,8-9,12,15,17-18H,2,5,7,10-11,13-14H2,1,3-4H3,(H,23,24,25)/b9-8-,16-12+.
What are the key properties of 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one?
8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one has a molecular weight of 381.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one is sourced from PubChem (CID 171081682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).