4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

C23H26Cl3N7O2 — CID 121253880

IUPAC4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H26Cl3N7O2/c24-13-9-16(25)19(17(26)10-13)31-23-30-18-11-28-22(29-14-5-7-35-8-6-14)32-21(18)33(23)15-3-1-12(2-4-15)20(27)34/h9-12,14-15H,1-8H2,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyORKNBSHBWSBPQY-UHFFFAOYSA-N
MW538.87 g/mol
LogP5.34
Rot. Bonds6

About 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide

4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253880) has the molecular formula C23H26Cl3N7O2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253880
Molecular FormulaC23H26Cl3N7O2
Molecular Weight538.87 g/mol
Exact Mass537.12
IUPAC Name4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H26Cl3N7O2/c24-13-9-16(25)19(17(26)10-13)31-23-30-18-11-28-22(29-14-5-7-35-8-6-14)32-21(18)33(23)15-3-1-12(2-4-15)20(27)34/h9-12,14-15H,1-8H2,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyORKNBSHBWSBPQY-UHFFFAOYSA-N
XLogP5.34
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.87
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(oxan-4-ylamino)-8-(2,4,5-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254227
4-[2-[(2-methyloxan-4-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709258
4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253491
4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 175859812
4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254495
4-[2-[(4-hydroxyoxolan-3-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253256
4-[2-[(3-hydroxycyclohexyl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709270
4-[8-(2,6-dichloro-4-cyanoanilino)-2-(oxolan-3-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254514
4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254379
4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253868
4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253809
4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253880) is 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(NC4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is ORKNBSHBWSBPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3N7O2/c24-13-9-16(25)19(17(26)10-13)31-23-30-18-11-28-22(29-14-5-7-35-8-6-14)32-21(18)33(23)15-3-1-12(2-4-15)20(27)34/h9-12,14-15H,1-8H2,(H2,27,34)(H,30,31)(H,28,29,32).
What are the key properties of 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 538.87 g/mol, XLogP of 5.34, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).