8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde

C21H29N7O2 — CID 142808605

IUPAC8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde
SMILESC=O.C=O.CC1CCC(n2c(NCCc3ccc(N)cc3)nc3c(N)ncnc32)C1
InChIInChI=1S/C19H25N7.2CH2O/c1-12-2-7-15(10-12)26-18-16(17(21)23-11-24-18)25-19(26)22-9-8-13-3-5-14(20)6-4-13;2*1-2/h3-6,11-12,15H,2,7-10,20H2,1H3,(H,22,25)(H2,21,23,24);2*1H2
InChIKeyYXLGOODTDPASOM-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.64
Rot. Bonds5

About 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde

8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde (PubChem CID 142808605) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde.

Molecular Properties

Compound Name8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde
PubChem CID142808605
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde
SMILESC=O.C=O.CC1CCC(n2c(NCCc3ccc(N)cc3)nc3c(N)ncnc32)C1
InChIInChI=1S/C19H25N7.2CH2O/c1-12-2-7-15(10-12)26-18-16(17(21)23-11-24-18)25-19(26)22-9-8-13-3-5-14(20)6-4-13;2*1-2/h3-6,11-12,15H,2,7-10,20H2,1H3,(H,22,25)(H2,21,23,24);2*1H2
InChIKeyYXLGOODTDPASOM-UHFFFAOYSA-N
XLogP2.64
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde?
The IUPAC name of 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde (CID 142808605) is 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde.
What is the SMILES notation for 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde?
The canonical SMILES for 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde is C=O.C=O.CC1CCC(n2c(NCCc3ccc(N)cc3)nc3c(N)ncnc32)C1.
What is the InChIKey of 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde?
The InChIKey is YXLGOODTDPASOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7.2CH2O/c1-12-2-7-15(10-12)26-18-16(17(21)23-11-24-18)25-19(26)22-9-8-13-3-5-14(20)6-4-13;2*1-2/h3-6,11-12,15H,2,7-10,20H2,1H3,(H,22,25)(H2,21,23,24);2*1H2.
What are the key properties of 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde?
8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde has a molecular weight of 411.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[2-(4-aminophenyl)ethyl]-9-(3-methylcyclopentyl)purine-6,8-diamine;formaldehyde is sourced from PubChem (CID 142808605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).