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

C41H49N9O4 — CID 166626464

IUPAC2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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)(C(=O)N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C41H49N9O4/c1-5-27-8-7-9-28(6-2)36(27)50-23-22-49-26-29(24-33(49)38(50)51)35-31-12-15-42-37(31)45-40(44-35)43-32-11-10-30(25-34(32)54-4)47-16-13-41(53,14-17-47)39(52)48-20-18-46(3)19-21-48/h7-12,15,24-26,53H,5-6,13-14,16-23H2,1-4H3,(H2,42,43,44,45)
InChIKeyVVAXHNBBXLAUPQ-UHFFFAOYSA-N
MW731.90 g/mol
LogP5.07
Rot. Bonds9

About 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 166626464) has the molecular formula C41H49N9O4 and a molecular weight of 731.90 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID166626464
Molecular FormulaC41H49N9O4
Molecular Weight731.90 g/mol
Exact Mass731.39
IUPAC Name2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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)(C(=O)N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C41H49N9O4/c1-5-27-8-7-9-28(6-2)36(27)50-23-22-49-26-29(24-33(49)38(50)51)35-31-12-15-42-37(31)45-40(44-35)43-32-11-10-30(25-34(32)54-4)47-16-13-41(53,14-17-47)39(52)48-20-18-46(3)19-21-48/h7-12,15,24-26,53H,5-6,13-14,16-23H2,1-4H3,(H2,42,43,44,45)
InChIKeyVVAXHNBBXLAUPQ-UHFFFAOYSA-N
XLogP5.07
TPSA135.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.90
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 166626464) is 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)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)(C(=O)N6CCN(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-methylpiperazine-1-carbonyl)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 VVAXHNBBXLAUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N9O4/c1-5-27-8-7-9-28(6-2)36(27)50-23-22-49-26-29(24-33(49)38(50)51)35-31-12-15-42-37(31)45-40(44-35)43-32-11-10-30(25-34(32)54-4)47-16-13-41(53,14-17-47)39(52)48-20-18-46(3)19-21-48/h7-12,15,24-26,53H,5-6,13-14,16-23H2,1-4H3,(H2,42,43,44,45).
What are the key properties of 2-(2,6-diethylphenyl)-7-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)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 731.90 g/mol, XLogP of 5.07, 9 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-methylpiperazine-1-carbonyl)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 166626464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).