2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one

C23H31N5O2 — CID 176919200

IUPAC2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one
SMILESC=C(C)/C=C(C)\C(=C/C)Nc1ncc2c(n1)N(C13CCC(O)(CC1)C3)CC(=O)N2C
InChIInChI=1S/C23H31N5O2/c1-6-17(16(4)11-15(2)3)25-21-24-12-18-20(26-21)28(13-19(29)27(18)5)22-7-9-23(30,14-22)10-8-22/h6,11-12,30H,2,7-10,13-14H2,1,3-5H3,(H,24,25,26)/b16-11-,17-6+
InChIKeyHDGFDTSWRTUOGI-VIRHNSBISA-N
MW409.53 g/mol
LogP3.55
Rot. Bonds5

About 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one

2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one (PubChem CID 176919200) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one
PubChem CID176919200
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one
SMILESC=C(C)/C=C(C)\C(=C/C)Nc1ncc2c(n1)N(C13CCC(O)(CC1)C3)CC(=O)N2C
InChIInChI=1S/C23H31N5O2/c1-6-17(16(4)11-15(2)3)25-21-24-12-18-20(26-21)28(13-19(29)27(18)5)22-7-9-23(30,14-22)10-8-22/h6,11-12,30H,2,7-10,13-14H2,1,3-5H3,(H,24,25,26)/b16-11-,17-6+
InChIKeyHDGFDTSWRTUOGI-VIRHNSBISA-N
XLogP3.55
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one with MolForge

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Launch Full Analysis

Related Compounds

8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one
CID 176845867
2-[[(1E)-1-[amino(methyl)amino]-3-methylbuta-1,3-dien-2-yl]amino]-9-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-7-methylpurine-8-thione
CID 176919128
8-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7H-pteridin-6-one
CID 177194134
4-[[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]methyl]benzenesulfonamide
CID 146202280
phenyl N-[4-[(5,8-dimethyl-6-oxo-7H-pteridin-2-yl)amino]phenyl]carbamate
CID 11611116
(7R)-7-ethyl-2-hydrazinyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 58405428
8-[(3S)-3-fluoro-1-bicyclo[2.1.0]pentanyl]-5-methyl-2-[(7-methylquinolin-6-yl)amino]-7H-pteridin-6-one
CID 177194160
8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one
CID 171081682
9-cyclopentyl-5-methyl-2-(methylamino)-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 59295112
CID 176919052
CID 176919052
O-ethyl chloromethanethioate;O-ethyl N-[3-[(5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)amino]-5-(trifluoromethyl)phenyl]carbamothioate
CID 158192732
5-methyl-2-(4-morpholin-4-ylanilino)-8-propyl-7H-pteridin-6-one
CID 129212841

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one?
The IUPAC name of 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one (CID 176919200) is 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one?
The canonical SMILES for 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one is C=C(C)/C=C(C)\C(=C/C)Nc1ncc2c(n1)N(C13CCC(O)(CC1)C3)CC(=O)N2C.
What is the InChIKey of 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one?
The InChIKey is HDGFDTSWRTUOGI-VIRHNSBISA-N. The full InChI is InChI=1S/C23H31N5O2/c1-6-17(16(4)11-15(2)3)25-21-24-12-18-20(26-21)28(13-19(29)27(18)5)22-7-9-23(30,14-22)10-8-22/h6,11-12,30H,2,7-10,13-14H2,1,3-5H3,(H,24,25,26)/b16-11-,17-6+.
What are the key properties of 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one?
2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one has a molecular weight of 409.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4Z)-4,6-dimethylhepta-2,4,6-trien-3-yl]amino]-8-(4-hydroxy-1-bicyclo[2.2.1]heptanyl)-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 176919200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).