4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid

C21H33N6O2P — CID 143605772

IUPAC4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid
SMILESC#CC(=C)CP(C)O.C/C=C(\C)CN1CC(=O)Nc2c(N)nc(NCCCC)nc21
InChIInChI=1S/C15H24N6O.C6H9OP/c1-4-6-7-17-15-19-13(16)12-14(20-15)21(8-10(3)5-2)9-11(22)18-12;1-4-6(2)5-8(3)7/h5H,4,6-9H2,1-3H3,(H,18,22)(H3,16,17,19,20);1,7H,2,5H2,3H3/b10-5+;
InChIKeyAFINBMDBOBQYSM-OAZHBLANSA-N
MW432.51 g/mol
LogP3.19
Rot. Bonds8

About 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid

4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid (PubChem CID 143605772) has the molecular formula C21H33N6O2P and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid.

Molecular Properties

Compound Name4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid
PubChem CID143605772
Molecular FormulaC21H33N6O2P
Molecular Weight432.51 g/mol
Exact Mass432.24
IUPAC Name4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid
SMILESC#CC(=C)CP(C)O.C/C=C(\C)CN1CC(=O)Nc2c(N)nc(NCCCC)nc21
InChIInChI=1S/C15H24N6O.C6H9OP/c1-4-6-7-17-15-19-13(16)12-14(20-15)21(8-10(3)5-2)9-11(22)18-12;1-4-6(2)5-8(3)7/h5H,4,6-9H2,1-3H3,(H,18,22)(H3,16,17,19,20);1,7H,2,5H2,3H3/b10-5+;
InChIKeyAFINBMDBOBQYSM-OAZHBLANSA-N
XLogP3.19
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one
CID 143605774
6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde
CID 175271306
6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde
CID 174595762
4-amino-2-[(1R)-1-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159854627
4-amino-2-butoxy-8-[[4-[deuterio(pyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 158723870
4-amino-2-(2-methoxyethylamino)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 91043801
N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide
CID 91059640
7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 163584990
4-amino-2-[(3R)-3-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159031779
2-N-butyl-1,3,5-triazine-2,4,6-triamine;pentane
CID 142941534
4-amino-2-(1-hydroxypentan-2-yloxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 145420802
4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497544

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid?
The IUPAC name of 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid (CID 143605772) is 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid.
What is the SMILES notation for 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid?
The canonical SMILES for 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid is C#CC(=C)CP(C)O.C/C=C(\C)CN1CC(=O)Nc2c(N)nc(NCCCC)nc21.
What is the InChIKey of 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid?
The InChIKey is AFINBMDBOBQYSM-OAZHBLANSA-N. The full InChI is InChI=1S/C15H24N6O.C6H9OP/c1-4-6-7-17-15-19-13(16)12-14(20-15)21(8-10(3)5-2)9-11(22)18-12;1-4-6(2)5-8(3)7/h5H,4,6-9H2,1-3H3,(H,18,22)(H3,16,17,19,20);1,7H,2,5H2,3H3/b10-5+;.
What are the key properties of 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid?
4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid has a molecular weight of 432.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one;methyl(2-methylidenebut-3-ynyl)phosphinous acid is sourced from PubChem (CID 143605772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).