2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide

C48H47FN16O8S — CID 142385461

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cn5c(=O)c6c(ncn6CC(=O)Nc6ccc(N7CCN(C(=O)c8cccs8)CC7)cn6)n(C)c5=O)c(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C48H47FN16O8S/c1-56-41-39(45(70)58(3)47(56)72)63(27-52-41)25-37(66)54-35-10-8-31(22-50-35)59-12-16-61(17-13-59)43(68)29-6-7-30(33(49)21-29)24-65-46(71)40-42(57(2)48(65)73)53-28-64(40)26-38(67)55-36-11-9-32(23-51-36)60-14-18-62(19-15-60)44(69)34-5-4-20-74-34/h4-11,20-23,27-28H,12-19,24-26H2,1-3H3,(H,50,54,66)(H,51,55,67)
InChIKeyODCPXBBHJAPSRN-UHFFFAOYSA-N
MW1027.07 g/mol
LogP0.88
Rot. Bonds12

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide (PubChem CID 142385461) has the molecular formula C48H47FN16O8S and a molecular weight of 1027.07 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide
PubChem CID142385461
Molecular FormulaC48H47FN16O8S
Molecular Weight1027.07 g/mol
Exact Mass1026.35
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cn5c(=O)c6c(ncn6CC(=O)Nc6ccc(N7CCN(C(=O)c8cccs8)CC7)cn6)n(C)c5=O)c(F)c4)CC3)cn2)n(C)c1=O
InChIInChI=1S/C48H47FN16O8S/c1-56-41-39(45(70)58(3)47(56)72)63(27-52-41)25-37(66)54-35-10-8-31(22-50-35)59-12-16-61(17-13-59)43(68)29-6-7-30(33(49)21-29)24-65-46(71)40-42(57(2)48(65)73)53-28-64(40)26-38(67)55-36-11-9-32(23-51-36)60-14-18-62(19-15-60)44(69)34-5-4-20-74-34/h4-11,20-23,27-28H,12-19,24-26H2,1-3H3,(H,50,54,66)(H,51,55,67)
InChIKeyODCPXBBHJAPSRN-UHFFFAOYSA-N
XLogP0.88
TPSA254.72 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.07
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-5-(thiophen-2-yl) nicotinamide
CID 118538746
3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[6-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]hexyl]propanamide
CID 71458940
3-(2,2-difluoro-12-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl)-N-[2-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]ethyl]propanamide
CID 71458941
US10030016, Example 2.23
CID 68160833
N-(1-benzylpiperidin-4-yl)-2-methyl-3-[methyl(thiophene-2-carbonyl)amino]imidazo[1,2-a]pyridine-6-carboxamide
CID 172436443
US10030016, Example 2.6
CID 68160673
N-{cis-4-[6-fluoro-2,4-dioxo-1-(tetrahydro-2H-thiopyran-4-yl)-1,4-dihydropyrido[2,3-d]pyrimidin-3(2H)-yl]cyclohexyl}-6-(1-methylpyrrolidin-2-yl)imidazo[1,2-a]pyridine-2-carboxamide
CID 57869139
5-fluoro-2-[(3S)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 59564377
5-fluoro-2-[(3R)-4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 59564579
N-[1-(4-fluorophenyl)ethyl]-2-[[5-(1-methylimidazo[4,5-c]pyridin-6-yl)thiophen-2-yl]methylamino]pyridine-3-carboxamide
CID 68160678
2-[[5-(2-amino-1-methylimidazo[4,5-c]pyridin-6-yl)thiophen-2-yl]methylamino]-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 68160836
8-N-[(2-amino-3a,4-dihydro-1,3-benzothiazol-6-yl)methyl]-3-N-[(2-fluorophenyl)methyl]-2-thiophen-3-ylimidazo[1,2-a]pyridine-3,8-dicarboxamide
CID 70298791

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide (CID 142385461) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(Cn5c(=O)c6c(ncn6CC(=O)Nc6ccc(N7CCN(C(=O)c8cccs8)CC7)cn6)n(C)c5=O)c(F)c4)CC3)cn2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide?
The InChIKey is ODCPXBBHJAPSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47FN16O8S/c1-56-41-39(45(70)58(3)47(56)72)63(27-52-41)25-37(66)54-35-10-8-31(22-50-35)59-12-16-61(17-13-59)43(68)29-6-7-30(33(49)21-29)24-65-46(71)40-42(57(2)48(65)73)53-28-64(40)26-38(67)55-36-11-9-32(23-51-36)60-14-18-62(19-15-60)44(69)34-5-4-20-74-34/h4-11,20-23,27-28H,12-19,24-26H2,1-3H3,(H,50,54,66)(H,51,55,67).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 1027.07 g/mol, XLogP of 0.88, 12 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[5-[4-[3-fluoro-4-[[3-methyl-2,6-dioxo-7-[2-oxo-2-[[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]amino]ethyl]purin-1-yl]methyl]benzoyl]piperazin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 142385461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).