(Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid

C25H26N6O4 — CID 144681772

IUPAC(Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2cnc3nc(/C(N)=N/C(=O)O)nc(-c4cc(C)cc(C(=O)OC)c4)c32)CC1
InChIInChI=1S/C25H26N6O4/c1-4-15-5-7-16(8-6-15)12-31-13-27-22-20(31)19(28-23(30-22)21(26)29-25(33)34)17-9-14(2)10-18(11-17)24(32)35-3/h1,9-11,13,15-16H,5-8,12H2,2-3H3,(H2,26,29)(H,33,34)
InChIKeyPTJBHWRIQIZPAM-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.41
Rot. Bonds5

About (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid

(Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid (PubChem CID 144681772) has the molecular formula C25H26N6O4 and a molecular weight of 474.52 g/mol. Its IUPAC name is (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid
PubChem CID144681772
Molecular FormulaC25H26N6O4
Molecular Weight474.52 g/mol
Exact Mass474.20
IUPAC Name(Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2cnc3nc(/C(N)=N/C(=O)O)nc(-c4cc(C)cc(C(=O)OC)c4)c32)CC1
InChIInChI=1S/C25H26N6O4/c1-4-15-5-7-16(8-6-15)12-31-13-27-22-20(31)19(28-23(30-22)21(26)29-25(33)34)17-9-14(2)10-18(11-17)24(32)35-3/h1,9-11,13,15-16H,5-8,12H2,2-3H3,(H2,26,29)(H,33,34)
InChIKeyPTJBHWRIQIZPAM-UHFFFAOYSA-N
XLogP3.41
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid (CID 144681772) is (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid is C#CC1CCC(Cn2cnc3nc(/C(N)=N/C(=O)O)nc(-c4cc(C)cc(C(=O)OC)c4)c32)CC1.
What is the InChIKey of (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid?
The InChIKey is PTJBHWRIQIZPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4/c1-4-15-5-7-16(8-6-15)12-31-13-27-22-20(31)19(28-23(30-22)21(26)29-25(33)34)17-9-14(2)10-18(11-17)24(32)35-3/h1,9-11,13,15-16H,5-8,12H2,2-3H3,(H2,26,29)(H,33,34).
What are the key properties of (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid?
(Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 474.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[7-[(4-ethynylcyclohexyl)methyl]-6-(3-methoxycarbonyl-5-methylphenyl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 144681772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).