methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate

C22H26N6O3S — CID 20912309

IUPACmethyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C22H26N6O3S/c1-31-22(30)18-15(8-11-32-18)25-21(29)14-6-5-9-27(12-14)19-17-20(24-13-23-19)28-10-4-2-3-7-16(28)26-17/h8,11,13-14H,2-7,9-10,12H2,1H3,(H,25,29)
InChIKeyCSETVTXSWYAUBA-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.26
Rot. Bonds4

About methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 20912309) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate
PubChem CID20912309
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Namemethyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C22H26N6O3S/c1-31-22(30)18-15(8-11-32-18)25-21(29)14-6-5-9-27(12-14)19-17-20(24-13-23-19)28-10-4-2-3-7-16(28)26-17/h8,11,13-14H,2-7,9-10,12H2,1H3,(H,25,29)
InChIKeyCSETVTXSWYAUBA-UHFFFAOYSA-N
XLogP3.26
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-({[3-(3-ethyl-3H-imidazo[4,5-b]pyridin-2-yl)-1-pyrrolidinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 53191255
methyl 3-(1-(6-(1H-1,2,4-triazol-1-yl)pyrimidin-4-yl)piperidine-3-carboxamido)thiophene-2-carboxylate
CID 72719824
methyl 3-[(S)-1-(6-cyclopropyl-4-pyrimidinyl)-3-piperidylcarbonylamino]-2-thenoate
CID 99873113
Methyl 3-(1-{6H,7H,8H,9H,10H-azepino[2,1-H]purin-4-YL}piperidine-4-amido)thiophene-2-carboxylate
CID 20912530
Methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate
CID 46286689
Methyl 3-(1-{[1,3]thiazolo[5,4-B]pyridin-2-YL}piperidine-3-amido)thiophene-2-carboxylate
CID 53007605
Methyl 3-(1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carboxamido)thiophene-2-carboxylate
CID 76146861
ethyl 2-amino-1-{2-[(thiophen-2-ylcarbonyl)amino]ethyl}-1H-pyrrolo[2,3-b]quinoxaline-3-carboxylate
CID 1969619
Ethyl 1-(2-ethylhexyl)-2-(thiophene-2-carbonylamino)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 24046944
Methyl 3-[5-methyl-4-(4-methylpiperazin-1-YL)thieno[2,3-D]pyrimidine-6-amido]thiophene-2-carboxylate
CID 46344705
Methyl 3-[2-(2-phenylimidazo[4,5-b]pyridin-3-yl)ethylcarbamoylamino]thiophene-2-carboxylate
CID 53021915
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate (CID 20912309) is methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1.
What is the InChIKey of methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is CSETVTXSWYAUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-31-22(30)18-15(8-11-32-18)25-21(29)14-6-5-9-27(12-14)19-17-20(24-13-23-19)28-10-4-2-3-7-16(28)26-17/h8,11,13-14H,2-7,9-10,12H2,1H3,(H,25,29).
What are the key properties of methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 454.56 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 20912309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).