4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide

C21H21ClN8O2S — CID 134214733

IUPAC4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide
SMILESNC(=O)Cc1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIInChI=1S/C21H21ClN8O2S/c22-20-27-17(24)16-18(28-20)30(9-25-16)12-4-2-11(3-5-12)19(32)29-21-26-13-6-1-10(8-15(23)31)7-14(13)33-21/h1,6-7,9,11-12H,2-5,8H2,(H2,23,31)(H2,24,27,28)(H,26,29,32)
InChIKeyRCZPJCMIDINAJB-UHFFFAOYSA-N
MW484.97 g/mol
LogP3.07
Rot. Bonds5

About 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide

4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide (PubChem CID 134214733) has the molecular formula C21H21ClN8O2S and a molecular weight of 484.97 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide
PubChem CID134214733
Molecular FormulaC21H21ClN8O2S
Molecular Weight484.97 g/mol
Exact Mass484.12
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide
SMILESNC(=O)Cc1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIInChI=1S/C21H21ClN8O2S/c22-20-27-17(24)16-18(28-20)30(9-25-16)12-4-2-11(3-5-12)19(32)29-21-26-13-6-1-10(8-15(23)31)7-14(13)33-21/h1,6-7,9,11-12H,2-5,8H2,(H2,23,31)(H2,24,27,28)(H,26,29,32)
InChIKeyRCZPJCMIDINAJB-UHFFFAOYSA-N
XLogP3.07
TPSA154.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide (CID 134214733) is 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide is NC(=O)Cc1ccc2nc(NC(=O)C3CCC(n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide?
The InChIKey is RCZPJCMIDINAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O2S/c22-20-27-17(24)16-18(28-20)30(9-25-16)12-4-2-11(3-5-12)19(32)29-21-26-13-6-1-10(8-15(23)31)7-14(13)33-21/h1,6-7,9,11-12H,2-5,8H2,(H2,23,31)(H2,24,27,28)(H,26,29,32).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide?
4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide has a molecular weight of 484.97 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)-N-[6-(2-amino-2-oxoethyl)-1,3-benzothiazol-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 134214733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).