N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide

C24H34N6O3 — CID 91059640

IUPACN-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide
SMILESCCCCOc1nc(N)c2c(n1)N(CC1C=C(CN(CC3CC3)C(C)=O)C=CC1)CC(=O)N2
InChIInChI=1S/C24H34N6O3/c1-3-4-10-33-24-27-22(25)21-23(28-24)30(15-20(32)26-21)14-19-7-5-6-18(11-19)13-29(16(2)31)12-17-8-9-17/h5-6,11,17,19H,3-4,7-10,12-15H2,1-2H3,(H,26,32)(H2,25,27,28)
InChIKeyLHZLNPKZTPNXRR-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.76
Rot. Bonds10

About N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide

N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide (PubChem CID 91059640) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound NameN-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide
PubChem CID91059640
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC NameN-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide
SMILESCCCCOc1nc(N)c2c(n1)N(CC1C=C(CN(CC3CC3)C(C)=O)C=CC1)CC(=O)N2
InChIInChI=1S/C24H34N6O3/c1-3-4-10-33-24-27-22(25)21-23(28-24)30(15-20(32)26-21)14-19-7-5-6-18(11-19)13-29(16(2)31)12-17-8-9-17/h5-6,11,17,19H,3-4,7-10,12-15H2,1-2H3,(H,26,32)(H2,25,27,28)
InChIKeyLHZLNPKZTPNXRR-UHFFFAOYSA-N
XLogP2.76
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-butoxy-8-[[4-[deuterio(pyrrolidin-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 158723870
4-amino-2-butoxy-8-[(4-pyrrolidin-1-ylphenyl)methyl]-5,7-dihydropteridin-6-one
CID 126622875
4-amino-2-butoxy-8-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 90736981
4-amino-2-[(3R)-3-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159031779
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 59359835
4-amino-2-[(1R)-1-deuteriobutoxy]-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 159854627
4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane
CID 144997159
2-[3-[2-(6-amino-2-butoxy-7,8-dihydropurin-9-yl)ethyl]piperidin-1-yl]ethanol
CID 67367458
4-amino-2-butoxy-8-[(E)-2-ethyl-4-imino-4-morpholin-4-ylbut-1-enyl]-5,7-dihydropteridin-6-one
CID 90772501
CID 160643613
CID 160643613
6-amino-2-(2-ethoxyethoxy)-9-[[3-(2-methoxyethyl)cyclohexa-2,4-dien-1-yl]methyl]-7H-purin-8-one
CID 143113079
4-amino-2-(butylamino)-8-[(E)-2-methylbut-2-enyl]-5,7-dihydropteridin-6-one
CID 143605774

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 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) is N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide is CCCCOc1nc(N)c2c(n1)N(CC1C=C(CN(CC3CC3)C(C)=O)C=CC1)CC(=O)N2.
What is the InChIKey of N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide?
The InChIKey is LHZLNPKZTPNXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-3-4-10-33-24-27-22(25)21-23(28-24)30(15-20(32)26-21)14-19-7-5-6-18(11-19)13-29(16(2)31)12-17-8-9-17/h5-6,11,17,19H,3-4,7-10,12-15H2,1-2H3,(H,26,32)(H2,25,27,28).
What are the key properties of N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide?
N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 454.58 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-amino-2-butoxy-6-oxo-5,7-dihydropteridin-8-yl)methyl]cyclohexa-1,5-dien-1-yl]methyl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 91059640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).