(2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate

C19H18FN7O2S — CID 134214656

IUPAC(2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate
SMILESNc1nc2c(OC(=O)C3CCC(n4cnc5c(N)nc(F)nc54)CC3)cccc2s1
InChIInChI=1S/C19H18FN7O2S/c20-18-25-15(21)14-16(26-18)27(8-23-14)10-6-4-9(5-7-10)17(28)29-11-2-1-3-12-13(11)24-19(22)30-12/h1-3,8-10H,4-7H2,(H2,22,24)(H2,21,25,26)
InChIKeyHNCWCMWKNCVQFU-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.08
Rot. Bonds3

About (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate

(2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate (PubChem CID 134214656) has the molecular formula C19H18FN7O2S and a molecular weight of 427.47 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate
PubChem CID134214656
Molecular FormulaC19H18FN7O2S
Molecular Weight427.47 g/mol
Exact Mass427.12
IUPAC Name(2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate
SMILESNc1nc2c(OC(=O)C3CCC(n4cnc5c(N)nc(F)nc54)CC3)cccc2s1
InChIInChI=1S/C19H18FN7O2S/c20-18-25-15(21)14-16(26-18)27(8-23-14)10-6-4-9(5-7-10)17(28)29-11-2-1-3-12-13(11)24-19(22)30-12/h1-3,8-10H,4-7H2,(H2,22,24)(H2,21,25,26)
InChIKeyHNCWCMWKNCVQFU-UHFFFAOYSA-N
XLogP3.08
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate?
The IUPAC name of (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate (CID 134214656) is (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate is Nc1nc2c(OC(=O)C3CCC(n4cnc5c(N)nc(F)nc54)CC3)cccc2s1.
What is the InChIKey of (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate?
The InChIKey is HNCWCMWKNCVQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O2S/c20-18-25-15(21)14-16(26-18)27(8-23-14)10-6-4-9(5-7-10)17(28)29-11-2-1-3-12-13(11)24-19(22)30-12/h1-3,8-10H,4-7H2,(H2,22,24)(H2,21,25,26).
What are the key properties of (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate?
(2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate has a molecular weight of 427.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-4-yl) 4-(6-amino-2-fluoropurin-9-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134214656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).