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

C30H34N8O3S — CID 75182932

IUPACN-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-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]cnc3n2)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)
InChIKeyUXTDCDFDCNVMCG-UHFFFAOYSA-N
MW586.72 g/mol
LogP3.91
Rot. Bonds6

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

N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 75182932) has the molecular formula C30H34N8O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-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-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID75182932
Molecular FormulaC30H34N8O3S
Molecular Weight586.72 g/mol
Exact Mass586.25
IUPAC NameN-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-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]cnc3n2)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)
InChIKeyUXTDCDFDCNVMCG-UHFFFAOYSA-N
XLogP3.91
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-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-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 75182932) is N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-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-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-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]cnc3n2)C1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is UXTDCDFDCNVMCG-UHFFFAOYSA-N. 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).
What are the key properties of N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 586.72 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[4-(morpholine-4-carbonyl)anilino]-7H-purin-2-yl]piperidin-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 75182932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).