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

C41H49N9O3 — CID 166634509

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

2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 166634509) has the molecular formula C41H49N9O3 and a molecular weight of 715.90 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 166634509
• Molecular Formula: C41H49N9O3
• Molecular Weight: 715.90 g/mol
• Exact Mass: 715.40
• IUPAC Name: 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• SMILES: CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
• InChI: InChI=1S/C41H49N9O3/c1-5-27-8-7-9-28(6-2)37(27)50-23-22-49-26-30(24-34(49)40(50)52)36-32-12-15-42-38(32)45-41(44-36)43-33-11-10-31(25-35(33)53-4)47-16-13-29(14-17-47)39(51)48-20-18-46(3)19-21-48/h7-12,15,24-26,29H,5-6,13-14,16-23H2,1-4H3,(H2,42,43,44,45)
• InChIKey: DIVRSKOBBRJMHO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 114.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.90
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-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-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 166634509) is 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-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-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-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-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O.

What is the InChIKey of 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is DIVRSKOBBRJMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N9O3/c1-5-27-8-7-9-28(6-2)37(27)50-23-22-49-26-30(24-34(49)40(50)52)36-32-12-15-42-38(32)45-41(44-36)43-33-11-10-31(25-35(33)53-4)47-16-13-29(14-17-47)39(51)48-20-18-46(3)19-21-48/h7-12,15,24-26,29H,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-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 715.90 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 166634509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).