2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide

C48H49FN16O7S — CID 135163420

IUPAC2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CCNc2ccc(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/C48H49FN16O7S/c1-56-41-39(45(69)58(3)47(56)71)63(28-53-41)13-12-50-36-10-8-32(24-51-36)59-14-18-61(19-15-59)43(67)30-6-7-31(34(49)23-30)26-65-46(70)40-42(57(2)48(65)72)54-29-64(40)27-38(66)55-37-11-9-33(25-52-37)60-16-20-62(21-17-60)44(68)35-5-4-22-73-35/h4-11,22-25,28-29H,12-21,26-27H2,1-3H3,(H,50,51)(H,52,55,66)
InChIKeyPVBNXKKJYYOTFA-UHFFFAOYSA-N
MW1013.09 g/mol
LogP1.36
Rot. Bonds13

About 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide

2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide (PubChem CID 135163420) has the molecular formula C48H49FN16O7S and a molecular weight of 1013.09 g/mol. Its IUPAC name is 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide
PubChem CID135163420
Molecular FormulaC48H49FN16O7S
Molecular Weight1013.09 g/mol
Exact Mass1012.37
IUPAC Name2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide
SMILESCn1c(=O)c2c(ncn2CCNc2ccc(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/C48H49FN16O7S/c1-56-41-39(45(69)58(3)47(56)71)63(28-53-41)13-12-50-36-10-8-32(24-51-36)59-14-18-61(19-15-59)43(67)30-6-7-31(34(49)23-30)26-65-46(70)40-42(57(2)48(65)72)54-29-64(40)27-38(66)55-37-11-9-33(25-52-37)60-16-20-62(21-17-60)44(68)35-5-4-22-73-35/h4-11,22-25,28-29H,12-21,26-27H2,1-3H3,(H,50,51)(H,52,55,66)
InChIKeyPVBNXKKJYYOTFA-UHFFFAOYSA-N
XLogP1.36
TPSA237.65 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.09
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Analyze 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide (CID 135163420) is 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide is Cn1c(=O)c2c(ncn2CCNc2ccc(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-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide?
The InChIKey is PVBNXKKJYYOTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49FN16O7S/c1-56-41-39(45(69)58(3)47(56)71)63(28-53-41)13-12-50-36-10-8-32(24-51-36)59-14-18-61(19-15-59)43(67)30-6-7-31(34(49)23-30)26-65-46(70)40-42(57(2)48(65)72)54-29-64(40)27-38(66)55-37-11-9-33(25-52-37)60-16-20-62(21-17-60)44(68)35-5-4-22-73-35/h4-11,22-25,28-29H,12-21,26-27H2,1-3H3,(H,50,51)(H,52,55,66).
What are the key properties of 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide?
2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 1013.09 g/mol, XLogP of 1.36, 13 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[4-[6-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-3-pyridinyl]piperazine-1-carbonyl]-2-fluorophenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-N-[5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 135163420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).