6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde

C16H27N7O2 — CID 174636411

IUPAC6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde
SMILESCCCCOc1nc(N)c2c(n1)N(CCN1CCNCC1)C(C=O)N2
InChIInChI=1S/C16H27N7O2/c1-2-3-10-25-16-20-14(17)13-15(21-16)23(12(11-24)19-13)9-8-22-6-4-18-5-7-22/h11-12,18-19H,2-10H2,1H3,(H2,17,20,21)
InChIKeyVLEVEJDPYBFUJM-UHFFFAOYSA-N
MW349.44 g/mol
LogP-0.10
Rot. Bonds8

About 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde

6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde (PubChem CID 174636411) has the molecular formula C16H27N7O2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde.

Molecular Properties

Compound Name6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde
PubChem CID174636411
Molecular FormulaC16H27N7O2
Molecular Weight349.44 g/mol
Exact Mass349.22
IUPAC Name6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde
SMILESCCCCOc1nc(N)c2c(n1)N(CCN1CCNCC1)C(C=O)N2
InChIInChI=1S/C16H27N7O2/c1-2-3-10-25-16-20-14(17)13-15(21-16)23(12(11-24)19-13)9-8-22-6-4-18-5-7-22/h11-12,18-19H,2-10H2,1H3,(H2,17,20,21)
InChIKeyVLEVEJDPYBFUJM-UHFFFAOYSA-N
XLogP-0.10
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde
CID 175271306
2-butoxy-8-methoxy-9-[2-(oxan-4-ylmethoxy)ethyl]-7,8-dihydropurin-6-amine
CID 91510004
4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306265
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
2-[3-[2-(6-amino-2-butoxy-7,8-dihydropurin-9-yl)ethyl]piperidin-1-yl]ethanol
CID 67367458
4-amino-2-butoxy-7-[2-(1-propylpiperidin-4-yl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306089
6-amino-2-(butylamino)-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7,8-dihydropurine-8-carbaldehyde
CID 174595762
[7-amino-5-butoxy-3-[[4-(piperazin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidin-1-yl] formate
CID 175594964
2-butoxy-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-6,7-dihydro-5H-pteridin-4-amine
CID 126581989
4-amino-2-butoxy-7-[(1-ethylpiperidin-4-yl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306156
4-amino-2-butoxy-7-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149158016
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 134382172

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde?
The IUPAC name of 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde (CID 174636411) is 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde.
What is the SMILES notation for 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde?
The canonical SMILES for 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde is CCCCOc1nc(N)c2c(n1)N(CCN1CCNCC1)C(C=O)N2.
What is the InChIKey of 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde?
The InChIKey is VLEVEJDPYBFUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N7O2/c1-2-3-10-25-16-20-14(17)13-15(21-16)23(12(11-24)19-13)9-8-22-6-4-18-5-7-22/h11-12,18-19H,2-10H2,1H3,(H2,17,20,21).
What are the key properties of 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde?
6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde has a molecular weight of 349.44 g/mol, XLogP of -0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-butoxy-9-(2-piperazin-1-ylethyl)-7,8-dihydropurine-8-carbaldehyde is sourced from PubChem (CID 174636411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).