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

C18H22ClN7O3S2 — CID 139329047

IUPAC4-(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
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3c(s2)CS(O)(O)CC3)CC1
InChIInChI=1S/C18H22ClN7O3S2/c19-17-23-14(20)13-15(24-17)26(8-21-13)10-3-1-9(2-4-10)16(27)25-18-22-11-5-6-31(28,29)7-12(11)30-18/h8-10,28-29H,1-7H2,(H2,20,23,24)(H,22,25,27)
InChIKeyZTPWHAFLCYOHGJ-UHFFFAOYSA-N
MW484.01 g/mol
LogP3.70
Rot. Bonds3

About 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

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 (PubChem CID 139329047) has the molecular formula C18H22ClN7O3S2 and a molecular weight of 484.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID139329047
Molecular FormulaC18H22ClN7O3S2
Molecular Weight484.01 g/mol
Exact Mass483.09
IUPAC Name4-(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
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3c(s2)CS(O)(O)CC3)CC1
InChIInChI=1S/C18H22ClN7O3S2/c19-17-23-14(20)13-15(24-17)26(8-21-13)10-3-1-9(2-4-10)16(27)25-18-22-11-5-6-31(28,29)7-12(11)30-18/h8-10,28-29H,1-7H2,(H2,20,23,24)(H,22,25,27)
InChIKeyZTPWHAFLCYOHGJ-UHFFFAOYSA-N
XLogP3.70
TPSA152.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.01
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134208785
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-aminopurin-9-yl)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 166634318
4-(6-amino-2-ethynylpurin-9-yl)cyclohexane-1-carboxylic acid
CID 134214774
N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide
CID 134214822
4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214830
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
3-(7-amino-5-chloroimidazo[4,5-b]pyridin-3-yl)-N-methylcyclopentane-1-carboxamide
CID 162735541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3c(s2)CS(O)(O)CC3)CC1.
What is the InChIKey of 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?
The InChIKey is ZTPWHAFLCYOHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O3S2/c19-17-23-14(20)13-15(24-17)26(8-21-13)10-3-1-9(2-4-10)16(27)25-18-22-11-5-6-31(28,29)7-12(11)30-18/h8-10,28-29H,1-7H2,(H2,20,23,24)(H,22,25,27).
What are the key properties of 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?
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 has a molecular weight of 484.01 g/mol, XLogP of 3.70, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139329047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).