4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

C22H24Cl3N7O3 — CID 121253256

IUPAC4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(NC4COCC4O)nc32)CC1
InChIInChI=1S/C22H24Cl3N7O3/c23-11-5-13(24)18(14(25)6-11)30-22-29-15-7-27-21(28-16-8-35-9-17(16)33)31-20(15)32(22)12-3-1-10(2-4-12)19(26)34/h5-7,10,12,16-17,33H,1-4,8-9H2,(H2,26,34)(H,29,30)(H,27,28,31)
InChIKeyIYHVUVVCBXSIOP-UHFFFAOYSA-N
MW540.84 g/mol
LogP3.92
Rot. Bonds6

About 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253256) has the molecular formula C22H24Cl3N7O3 and a molecular weight of 540.84 g/mol. Its IUPAC name is 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253256
Molecular FormulaC22H24Cl3N7O3
Molecular Weight540.84 g/mol
Exact Mass539.10
IUPAC Name4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(NC4COCC4O)nc32)CC1
InChIInChI=1S/C22H24Cl3N7O3/c23-11-5-13(24)18(14(25)6-11)30-22-29-15-7-27-21(28-16-8-35-9-17(16)33)31-20(15)32(22)12-3-1-10(2-4-12)19(26)34/h5-7,10,12,16-17,33H,1-4,8-9H2,(H2,26,34)(H,29,30)(H,27,28,31)
InChIKeyIYHVUVVCBXSIOP-UHFFFAOYSA-N
XLogP3.92
TPSA140.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.84
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253256) is 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(NC4COCC4O)nc32)CC1.
What is the InChIKey of 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is IYHVUVVCBXSIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3N7O3/c23-11-5-13(24)18(14(25)6-11)30-22-29-15-7-27-21(28-16-8-35-9-17(16)33)31-20(15)32(22)12-3-1-10(2-4-12)19(26)34/h5-7,10,12,16-17,33H,1-4,8-9H2,(H2,26,34)(H,29,30)(H,27,28,31).
What are the key properties of 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 540.84 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).