2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C41H51N9O3 — CID 166630470

IUPAC2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(O)(CN6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C41H51N9O3/c1-5-28-8-7-9-29(6-2)37(28)50-23-22-49-26-30(24-34(49)39(50)51)36-32-12-15-42-38(32)45-40(44-36)43-33-11-10-31(25-35(33)53-4)48-16-13-41(52,14-17-48)27-47-20-18-46(3)19-21-47/h7-12,15,24-26,52H,5-6,13-14,16-23,27H2,1-4H3,(H2,42,43,44,45)
InChIKeyDRIUUBBENLKJQC-UHFFFAOYSA-N
MW717.92 g/mol
LogP5.54
Rot. Bonds10

About 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 166630470) has the molecular formula C41H51N9O3 and a molecular weight of 717.92 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID166630470
Molecular FormulaC41H51N9O3
Molecular Weight717.92 g/mol
Exact Mass717.41
IUPAC Name2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(O)(CN6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C41H51N9O3/c1-5-28-8-7-9-29(6-2)37(28)50-23-22-49-26-30(24-34(49)39(50)51)36-32-12-15-42-38(32)45-40(44-36)43-33-11-10-31(25-35(33)53-4)48-16-13-41(52,14-17-48)27-47-20-18-46(3)19-21-47/h7-12,15,24-26,52H,5-6,13-14,16-23,27H2,1-4H3,(H2,42,43,44,45)
InChIKeyDRIUUBBENLKJQC-UHFFFAOYSA-N
XLogP5.54
TPSA118.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 166630470) is 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(O)(CN6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O.
What is the InChIKey of 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is DRIUUBBENLKJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N9O3/c1-5-28-8-7-9-29(6-2)37(28)50-23-22-49-26-30(24-34(49)39(50)51)36-32-12-15-42-38(32)45-40(44-36)43-33-11-10-31(25-35(33)53-4)48-16-13-41(52,14-17-48)27-47-20-18-46(3)19-21-47/h7-12,15,24-26,52H,5-6,13-14,16-23,27H2,1-4H3,(H2,42,43,44,45).
What are the key properties of 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 717.92 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 166630470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).