[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid

C29H39N7O3 — CID 123413237

IUPAC[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(C(=C)C3CCOCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C29H39N7O3/c1-4-19-8-10-20(11-9-19)16-36-23-25(31-18(3)22-6-5-7-22)33-27(24(30)32-29(37)38)34-26(23)35-28(36)17(2)21-12-14-39-15-13-21/h1,18-22H,2,5-16H2,3H3,(H2,30,32)(H,37,38)(H,31,33,34)
InChIKeyXOXSRJHDLBAMTP-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.69
Rot. Bonds8

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 123413237) has the molecular formula C29H39N7O3 and a molecular weight of 533.68 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid
PubChem CID123413237
Molecular FormulaC29H39N7O3
Molecular Weight533.68 g/mol
Exact Mass533.31
IUPAC Name[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid
SMILESC#CC1CCC(Cn2c(C(=C)C3CCOCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C29H39N7O3/c1-4-19-8-10-20(11-9-19)16-36-23-25(31-18(3)22-6-5-7-22)33-27(24(30)32-29(37)38)34-26(23)35-28(36)17(2)21-12-14-39-15-13-21/h1,18-22H,2,5-16H2,3H3,(H2,30,32)(H,37,38)(H,31,33,34)
InChIKeyXOXSRJHDLBAMTP-UHFFFAOYSA-N
XLogP4.69
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.69
H-Bond Donors ≤ 53
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

CID 134819599
CID 134819599
CID 134819641
CID 134819641
CID 123787938
CID 123787938
CID 134468569
CID 134468569
CID 123199377
CID 123199377
CID 123213504
CID 123213504
CID 123247898
CID 123247898
CID 123252076
CID 123252076
CID 123272880
CID 123272880
CID 123305080
CID 123305080
CID 123332415
CID 123332415
CID 123336003
CID 123336003

Frequently Asked Questions

What is the IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid?
The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid (CID 123413237) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid?
The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid is C#CC1CCC(Cn2c(C(=C)C3CCOCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid?
The InChIKey is XOXSRJHDLBAMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O3/c1-4-19-8-10-20(11-9-19)16-36-23-25(31-18(3)22-6-5-7-22)33-27(24(30)32-29(37)38)34-26(23)35-28(36)17(2)21-12-14-39-15-13-21/h1,18-22H,2,5-16H2,3H3,(H2,30,32)(H,37,38)(H,31,33,34).
What are the key properties of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid?
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 533.68 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123413237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).