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

C19H18ClN7O2S — CID 134211588

IUPAC4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3c(O)cccc3s2)CC1
InChIInChI=1S/C19H18ClN7O2S/c20-18-24-15(21)14-16(25-18)27(8-22-14)10-6-4-9(5-7-10)17(29)26-19-23-13-11(28)2-1-3-12(13)30-19/h1-3,8-10,28H,4-7H2,(H2,21,24,25)(H,23,26,29)
InChIKeyABUNTRPXGOPULO-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.75
Rot. Bonds3

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

4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134211588) has the molecular formula C19H18ClN7O2S and a molecular weight of 443.92 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134211588
Molecular FormulaC19H18ClN7O2S
Molecular Weight443.92 g/mol
Exact Mass443.09
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3c(O)cccc3s2)CC1
InChIInChI=1S/C19H18ClN7O2S/c20-18-24-15(21)14-16(25-18)27(8-22-14)10-6-4-9(5-7-10)17(29)26-19-23-13-11(28)2-1-3-12(13)30-19/h1-3,8-10,28H,4-7H2,(H2,21,24,25)(H,23,26,29)
InChIKeyABUNTRPXGOPULO-UHFFFAOYSA-N
XLogP3.75
TPSA131.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.75
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-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 134211588) is 4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is Nc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3c(O)cccc3s2)CC1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is ABUNTRPXGOPULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2S/c20-18-24-15(21)14-16(25-18)27(8-22-14)10-6-4-9(5-7-10)17(29)26-19-23-13-11(28)2-1-3-12(13)30-19/h1-3,8-10,28H,4-7H2,(H2,21,24,25)(H,23,26,29).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-chloropurin-9-yl)-N-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 443.92 g/mol, XLogP of 3.75, 3 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-(4-hydroxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134211588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).