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

C19H17ClFN7OS — CID 134211652

IUPAC4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C19H17ClFN7OS/c20-18-25-15(22)14-16(26-18)28(8-23-14)11-4-1-9(2-5-11)17(29)27-19-24-12-6-3-10(21)7-13(12)30-19/h3,6-9,11H,1-2,4-5H2,(H2,22,25,26)(H,24,27,29)
InChIKeyXQUMCODZEMYFGD-UHFFFAOYSA-N
MW445.91 g/mol
LogP4.18
Rot. Bonds3

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

4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134211652) has the molecular formula C19H17ClFN7OS and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134211652
Molecular FormulaC19H17ClFN7OS
Molecular Weight445.91 g/mol
Exact Mass445.09
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3ccc(F)cc3s2)CC1
InChIInChI=1S/C19H17ClFN7OS/c20-18-25-15(22)14-16(26-18)28(8-23-14)11-4-1-9(2-5-11)17(29)27-19-24-12-6-3-10(21)7-13(12)30-19/h3,6-9,11H,1-2,4-5H2,(H2,22,25,26)(H,24,27,29)
InChIKeyXQUMCODZEMYFGD-UHFFFAOYSA-N
XLogP4.18
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 134211652) is 4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is Nc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3ccc(F)cc3s2)CC1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is XQUMCODZEMYFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN7OS/c20-18-25-15(22)14-16(26-18)28(8-23-14)11-4-1-9(2-5-11)17(29)27-19-24-12-6-3-10(21)7-13(12)30-19/h3,6-9,11H,1-2,4-5H2,(H2,22,25,26)(H,24,27,29).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 445.91 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134211652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).