[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

C26H37N7O2 — CID 123332415

IUPAC[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
SMILESCC1CCC(Cn2c(C3=CCCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C26H37N7O2/c1-15-10-12-17(13-11-15)14-33-20-22(28-16(2)18-8-5-9-18)30-24(21(27)29-26(34)35)31-23(20)32-25(33)19-6-3-4-7-19/h6,15-18H,3-5,7-14H2,1-2H3,(H2,27,29)(H,34,35)(H,28,30,31)
InChIKeyZYIAGSNXGQXBGJ-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.20
Rot. Bonds7

About [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid

[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 123332415) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
PubChem CID123332415
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Name[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
SMILESCC1CCC(Cn2c(C3=CCCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C26H37N7O2/c1-15-10-12-17(13-11-15)14-33-20-22(28-16(2)18-8-5-9-18)30-24(21(27)29-26(34)35)31-23(20)32-25(33)19-6-3-4-7-19/h6,15-18H,3-5,7-14H2,1-2H3,(H2,27,29)(H,34,35)(H,28,30,31)
InChIKeyZYIAGSNXGQXBGJ-UHFFFAOYSA-N
XLogP5.20
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (CID 123332415) is [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is CC1CCC(Cn2c(C3=CCCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
The InChIKey is ZYIAGSNXGQXBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2/c1-15-10-12-17(13-11-15)14-33-20-22(28-16(2)18-8-5-9-18)30-24(21(27)29-26(34)35)31-23(20)32-25(33)19-6-3-4-7-19/h6,15-18H,3-5,7-14H2,1-2H3,(H2,27,29)(H,34,35)(H,28,30,31).
What are the key properties of [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid?
[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 479.63 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123332415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).