methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate

C28H34N8O2S — CID 140936189

IUPACmethyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc2cc[nH]c12
InChIInChI=1S/C28H34N8O2S/c1-34-14-16-36(17-15-34)21-8-12-35(13-9-21)20-5-3-19(4-6-20)30-28-32-22-7-11-29-24(22)26(33-28)31-23-10-18-39-25(23)27(37)38-2/h3-7,10-11,18,21,29H,8-9,12-17H2,1-2H3,(H2,30,31,32,33)
InChIKeyKEPAAUCAXRSWMX-UHFFFAOYSA-N
MW546.70 g/mol
LogP4.51
Rot. Bonds7

About methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 140936189) has the molecular formula C28H34N8O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID140936189
Molecular FormulaC28H34N8O2S
Molecular Weight546.70 g/mol
Exact Mass546.25
IUPAC Namemethyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc2cc[nH]c12
InChIInChI=1S/C28H34N8O2S/c1-34-14-16-36(17-15-34)21-8-12-35(13-9-21)20-5-3-19(4-6-20)30-28-32-22-7-11-29-24(22)26(33-28)31-23-10-18-39-25(23)27(37)38-2/h3-7,10-11,18,21,29H,8-9,12-17H2,1-2H3,(H2,30,31,32,33)
InChIKeyKEPAAUCAXRSWMX-UHFFFAOYSA-N
XLogP4.51
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162669092
Methyl 3-[4-[[6-(methylamino)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]triazol-1-yl]thiophene-2-carboxylate
CID 145978300
Methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162676917
Methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
CID 50907063
methyl 3-({[3-(3-ethyl-3H-imidazo[4,5-b]pyridin-2-yl)-1-pyrrolidinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 53191255
Methyl 3-[(4-{7-fluoropyrrolo[1,2-A]quinoxalin-4-YL}piperazine-1-carbonyl)amino]thiophene-2-carboxylate
CID 50805252
Methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)pyridin-3-yl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate
CID 59646485
Methyl 3-[[4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidine-1-carbonyl]amino]thiophene-2-carboxylate
CID 46286689
Methyl 4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]thiophene-2-carboxylate
CID 59176940
2-[1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-3-phenylthieno[3,2-d]pyrimidin-4-one
CID 68103288
Methyl 13-(3-piperidin-1-ylpropylsulfanyl)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118474971
Methyl 13-(3-piperidin-1-ylpropylamino)-11-(thiophen-3-ylmethyl)-3,8,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-5-carboxylate
CID 118474987

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 140936189) is methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc2cc[nH]c12.
What is the InChIKey of methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is KEPAAUCAXRSWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2S/c1-34-14-16-36(17-15-34)21-8-12-35(13-9-21)20-5-3-19(4-6-20)30-28-32-22-7-11-29-24(22)26(33-28)31-23-10-18-39-25(23)27(37)38-2/h3-7,10-11,18,21,29H,8-9,12-17H2,1-2H3,(H2,30,31,32,33).
What are the key properties of methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 546.70 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 140936189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).