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

C23H26Cl3N7O2 — CID 121253868

IUPAC4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CCC[C@H]4O)nc32)CC1
InChIInChI=1S/C23H26Cl3N7O2/c24-12-8-14(25)19(15(26)9-12)31-23-30-17-10-28-22(29-16-2-1-3-18(16)34)32-21(17)33(23)13-6-4-11(5-7-13)20(27)35/h8-11,13,16,18,34H,1-7H2,(H2,27,35)(H,30,31)(H,28,29,32)/t11?,13?,16-,18-/m1/s1
InChIKeyYZQKZFAWKAKCCW-JXPWHQKASA-N
MW538.87 g/mol
LogP5.07
Rot. Bonds6

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

4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121253868) has the molecular formula C23H26Cl3N7O2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121253868
Molecular FormulaC23H26Cl3N7O2
Molecular Weight538.87 g/mol
Exact Mass537.12
IUPAC Name4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CCC[C@H]4O)nc32)CC1
InChIInChI=1S/C23H26Cl3N7O2/c24-12-8-14(25)19(15(26)9-12)31-23-30-17-10-28-22(29-16-2-1-3-18(16)34)32-21(17)33(23)13-6-4-11(5-7-13)20(27)35/h8-11,13,16,18,34H,1-7H2,(H2,27,35)(H,30,31)(H,28,29,32)/t11?,13?,16-,18-/m1/s1
InChIKeyYZQKZFAWKAKCCW-JXPWHQKASA-N
XLogP5.07
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.87
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide (CID 121253868) is 4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is NC(=O)C1CCC(n2c(Nc3c(Cl)cc(Cl)cc3Cl)nc3cnc(N[C@@H]4CCC[C@H]4O)nc32)CC1.
What is the InChIKey of 4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is YZQKZFAWKAKCCW-JXPWHQKASA-N. The full InChI is InChI=1S/C23H26Cl3N7O2/c24-12-8-14(25)19(15(26)9-12)31-23-30-17-10-28-22(29-16-2-1-3-18(16)34)32-21(17)33(23)13-6-4-11(5-7-13)20(27)35/h8-11,13,16,18,34H,1-7H2,(H2,27,35)(H,30,31)(H,28,29,32)/t11?,13?,16-,18-/m1/s1.
What are the key properties of 4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide?
4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 538.87 g/mol, XLogP of 5.07, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121253868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).