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

C25H31Cl3N8O2 — CID 121254584

IUPAC4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCC(CN1CCOCC1)Nc1ncc2nc(Nc3c(Cl)cc(Cl)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C25H31Cl3N8O2/c1-14(13-35-6-8-38-9-7-35)31-24-30-12-20-23(34-24)36(17-4-2-15(3-5-17)22(29)37)25(32-20)33-21-18(27)10-16(26)11-19(21)28/h10-12,14-15,17H,2-9,13H2,1H3,(H2,29,37)(H,32,33)(H,30,31,34)
InChIKeyBSMDXOLIXXNMAM-UHFFFAOYSA-N
MW581.94 g/mol
LogP4.88
Rot. Bonds8

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

4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121254584) has the molecular formula C25H31Cl3N8O2 and a molecular weight of 581.94 g/mol. Its IUPAC name is 4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121254584
Molecular FormulaC25H31Cl3N8O2
Molecular Weight581.94 g/mol
Exact Mass580.16
IUPAC Name4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESCC(CN1CCOCC1)Nc1ncc2nc(Nc3c(Cl)cc(Cl)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C25H31Cl3N8O2/c1-14(13-35-6-8-38-9-7-35)31-24-30-12-20-23(34-24)36(17-4-2-15(3-5-17)22(29)37)25(32-20)33-21-18(27)10-16(26)11-19(21)28/h10-12,14-15,17H,2-9,13H2,1H3,(H2,29,37)(H,32,33)(H,30,31,34)
InChIKeyBSMDXOLIXXNMAM-UHFFFAOYSA-N
XLogP4.88
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.94
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121254584) is 4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is CC(CN1CCOCC1)Nc1ncc2nc(Nc3c(Cl)cc(Cl)cc3Cl)n(C3CCC(C(N)=O)CC3)c2n1.
What is the InChIKey of 4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is BSMDXOLIXXNMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl3N8O2/c1-14(13-35-6-8-38-9-7-35)31-24-30-12-20-23(34-24)36(17-4-2-15(3-5-17)22(29)37)25(32-20)33-21-18(27)10-16(26)11-19(21)28/h10-12,14-15,17H,2-9,13H2,1H3,(H2,29,37)(H,32,33)(H,30,31,34).
What are the key properties of 4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 581.94 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-morpholin-4-ylpropan-2-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121254584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).