N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C30H35N8O3S+ — CID 123531117

IUPACN-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCCN(c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3[nH]c[nH+]c3n2)C1)c1cc2c(s1)CCCC2
InChIInChI=1S/C30H34N8O3S/c39-28(24-16-20-4-1-2-6-23(20)42-24)34-22-5-3-11-38(17-22)30-35-26-25(31-18-32-26)27(36-30)33-21-9-7-19(8-10-21)29(40)37-12-14-41-15-13-37/h7-10,16,18,22H,1-6,11-15,17H2,(H,34,39)(H2,31,32,33,35,36)/p+1
InChIKeyUXTDCDFDCNVMCG-UHFFFAOYSA-O
MW587.73 g/mol
LogP3.33
Rot. Bonds6

About N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 123531117) has the molecular formula C30H35N8O3S+ and a molecular weight of 587.73 g/mol. Its IUPAC name is N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID123531117
Molecular FormulaC30H35N8O3S+
Molecular Weight587.73 g/mol
Exact Mass587.25
IUPAC NameN-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCCN(c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3[nH]c[nH+]c3n2)C1)c1cc2c(s1)CCCC2
InChIInChI=1S/C30H34N8O3S/c39-28(24-16-20-4-1-2-6-23(20)42-24)34-22-5-3-11-38(17-22)30-35-26-25(31-18-32-26)27(36-30)33-21-9-7-19(8-10-21)29(40)37-12-14-41-15-13-37/h7-10,16,18,22H,1-6,11-15,17H2,(H,34,39)(H2,31,32,33,35,36)/p+1
InChIKeyUXTDCDFDCNVMCG-UHFFFAOYSA-O
XLogP3.33
TPSA129.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.73
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

{4-[2-(3-Morpholin-4-yl-propylamino)-9-phenyl-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762175
2-(7H-purin-6-yl)spiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
CID 70689546
N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]benzamide
CID 90656069
N-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]cyclohexanecarboxamide
CID 90656070
[4-[[2-(3-amino-2-methylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 90656072
[4-[[2-(2,3-dimethylphenyl)-7H-purin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 90656073
1-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]-3-phenylurea
CID 90656074
1-cyclohexyl-3-[2-methyl-3-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]phenyl]urea
CID 90656075
2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-N-[4-[2-(9H-purin-8-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]pyridine-3-carboxamide
CID 137632589
N-[4-[2-(1H-imidazo[4,5-c]pyridin-2-yl)-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]phenyl]-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
CID 137643655
4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 168271285
1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7H-purin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 49818803

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 123531117) is N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NC1CCCN(c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3[nH]c[nH+]c3n2)C1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is UXTDCDFDCNVMCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34N8O3S/c39-28(24-16-20-4-1-2-6-23(20)42-24)34-22-5-3-11-38(17-22)30-35-26-25(31-18-32-26)27(36-30)33-21-9-7-19(8-10-21)29(40)37-12-14-41-15-13-37/h7-10,16,18,22H,1-6,11-15,17H2,(H,34,39)(H2,31,32,33,35,36)/p+1.
What are the key properties of N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 587.73 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-9-ium-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 123531117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).