4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

C16H18IN7OS — CID 134208785

IUPAC4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1csc(NC(=O)C2CCC(n3cnc4c(N)nc(I)nc43)CC2)n1
InChIInChI=1S/C16H18IN7OS/c1-8-6-26-16(20-8)23-14(25)9-2-4-10(5-3-9)24-7-19-11-12(18)21-15(17)22-13(11)24/h6-7,9-10H,2-5H2,1H3,(H2,18,21,22)(H,20,23,25)
InChIKeyQSDGZXHTCJPOHD-UHFFFAOYSA-N
MW483.34 g/mol
LogP3.15
Rot. Bonds3

About 4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134208785) has the molecular formula C16H18IN7OS and a molecular weight of 483.34 g/mol. Its IUPAC name is 4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134208785
Molecular FormulaC16H18IN7OS
Molecular Weight483.34 g/mol
Exact Mass483.03
IUPAC Name4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1csc(NC(=O)C2CCC(n3cnc4c(N)nc(I)nc43)CC2)n1
InChIInChI=1S/C16H18IN7OS/c1-8-6-26-16(20-8)23-14(25)9-2-4-10(5-3-9)24-7-19-11-12(18)21-15(17)22-13(11)24/h6-7,9-10H,2-5H2,1H3,(H2,18,21,22)(H,20,23,25)
InChIKeyQSDGZXHTCJPOHD-UHFFFAOYSA-N
XLogP3.15
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214734
4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214830
ethane;N-(4-methyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 143608697
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-(5,6,7,8-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-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134214786
4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134208792
4-(6-aminopurin-9-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 166634318
trans-(1S,3S)-1-N,3-N-bis(4-methyl-1,3-thiazol-2-yl)cyclohexane-1,3-dicarboxamide
CID 52526965
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-(cyclopropanecarbonylamino)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 17361667

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (CID 134208785) is 4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is Cc1csc(NC(=O)C2CCC(n3cnc4c(N)nc(I)nc43)CC2)n1.
What is the InChIKey of 4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is QSDGZXHTCJPOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN7OS/c1-8-6-26-16(20-8)23-14(25)9-2-4-10(5-3-9)24-7-19-11-12(18)21-15(17)22-13(11)24/h6-7,9-10H,2-5H2,1H3,(H2,18,21,22)(H,20,23,25).
What are the key properties of 4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 483.34 g/mol, XLogP of 3.15, 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-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134208785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).