4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide

C18H20ClN7O2S — CID 134214708

IUPAC4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3c(s2)COCC3)CC1
InChIInChI=1S/C18H20ClN7O2S/c19-17-23-14(20)13-15(24-17)26(8-21-13)10-3-1-9(2-4-10)16(27)25-18-22-11-5-6-28-7-12(11)29-18/h8-10H,1-7H2,(H2,20,23,24)(H,22,25,27)
InChIKeyWREMPJLSGLGVPZ-UHFFFAOYSA-N
MW433.93 g/mol
LogP2.96
Rot. Bonds3

About 4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide

4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134214708) has the molecular formula C18H20ClN7O2S and a molecular weight of 433.93 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134214708
Molecular FormulaC18H20ClN7O2S
Molecular Weight433.93 g/mol
Exact Mass433.11
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3c(s2)COCC3)CC1
InChIInChI=1S/C18H20ClN7O2S/c19-17-23-14(20)13-15(24-17)26(8-21-13)10-3-1-9(2-4-10)16(27)25-18-22-11-5-6-28-7-12(11)29-18/h8-10H,1-7H2,(H2,20,23,24)(H,22,25,27)
InChIKeyWREMPJLSGLGVPZ-UHFFFAOYSA-N
XLogP2.96
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-(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-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
3-amino-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclopentane-1-carboxamide
CID 119772305
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 90543695
4-(6-amino-2-iodopurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134208785
1-(4-chlorophenyl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 90543646
4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 145450100
(1R,5S)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 154846520
4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214734
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-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 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) is 4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[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-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide is Nc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3c(s2)COCC3)CC1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is WREMPJLSGLGVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O2S/c19-17-23-14(20)13-15(24-17)26(8-21-13)10-3-1-9(2-4-10)16(27)25-18-22-11-5-6-28-7-12(11)29-18/h8-10H,1-7H2,(H2,20,23,24)(H,22,25,27).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 433.93 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).