(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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Related Compounds

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid
CID 123422091
(Z)-[amino-[6-[3-(difluoromethyl)phenyl]-7-[(4-ethynylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 134467720
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid
CID 123413237
[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 123332415
(Z)-[amino-[6-(3-chlorophenyl)-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468558
[amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid
CID 123165077
tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate
CID 169079163
6-(2-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purine-2-carbohydrazide
CID 90333301
(Z)-[amino-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]methylidene]carbamic acid
CID 144678495
(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclopentyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468693
methyl 2-chloro-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 129231413
[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid
CID 123357554

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).