4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

C19H16ClF2N7OS — CID 134214786

IUPAC4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3cc(F)c(F)cc3s2)CC1
InChIInChI=1S/C19H16ClF2N7OS/c20-18-26-15(23)14-16(27-18)29(7-24-14)9-3-1-8(2-4-9)17(30)28-19-25-12-5-10(21)11(22)6-13(12)31-19/h5-9H,1-4H2,(H2,23,26,27)(H,25,28,30)
InChIKeyBGOOCBNDVGKSSL-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.32
Rot. Bonds3

About 4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide

4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134214786) has the molecular formula C19H16ClF2N7OS and a molecular weight of 463.90 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134214786
Molecular FormulaC19H16ClF2N7OS
Molecular Weight463.90 g/mol
Exact Mass463.08
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3cc(F)c(F)cc3s2)CC1
InChIInChI=1S/C19H16ClF2N7OS/c20-18-26-15(23)14-16(27-18)29(7-24-14)9-3-1-8(2-4-9)17(30)28-19-25-12-5-10(21)11(22)6-13(12)31-19/h5-9H,1-4H2,(H2,23,26,27)(H,25,28,30)
InChIKeyBGOOCBNDVGKSSL-UHFFFAOYSA-N
XLogP4.32
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134208792
4-(6-amino-2-chloropurin-9-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214834
4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214708
4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 145450100
4-(6-amino-2-chloropurin-9-yl)-N-(5,5-dihydroxy-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
CID 139329047
4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134208785
N-(5-chloro-1,3-benzothiazol-2-yl)-4-[4-(4-chloro-3-fluorophenyl)imidazol-1-yl]cyclohexane-1-carboxamide
CID 167408960
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
(3R)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 52510389
4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214734
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
4-(6-aminopurin-9-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 166634318

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 134214786) is 4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is Nc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3cc(F)c(F)cc3s2)CC1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is BGOOCBNDVGKSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7OS/c20-18-26-15(23)14-16(27-18)29(7-24-14)9-3-1-8(2-4-9)17(30)28-19-25-12-5-10(21)11(22)6-13(12)31-19/h5-9H,1-4H2,(H2,23,26,27)(H,25,28,30).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 463.90 g/mol, XLogP of 4.32, 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-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).