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

C40H49N9O2 — CID 166632873

IUPAC2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C40H49N9O2/c1-5-27-8-7-9-28(6-2)37(27)49-23-22-48-26-29(24-34(48)39(49)50)36-32-12-15-41-38(32)44-40(43-36)42-33-11-10-31(25-35(33)51-4)46-16-13-30(14-17-46)47-20-18-45(3)19-21-47/h7-12,15,24-26,30H,5-6,13-14,16-23H2,1-4H3,(H2,41,42,43,44)
InChIKeyIAQVFAQSKCBOQR-UHFFFAOYSA-N
MW687.89 g/mol
LogP6.18
Rot. Bonds9

About 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 166632873) has the molecular formula C40H49N9O2 and a molecular weight of 687.89 g/mol. Its IUPAC name is 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID166632873
Molecular FormulaC40H49N9O2
Molecular Weight687.89 g/mol
Exact Mass687.40
IUPAC Name2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C40H49N9O2/c1-5-27-8-7-9-28(6-2)37(27)49-23-22-48-26-29(24-34(48)39(49)50)36-32-12-15-41-38(32)44-40(43-36)42-33-11-10-31(25-35(33)51-4)46-16-13-30(14-17-46)47-20-18-45(3)19-21-47/h7-12,15,24-26,30H,5-6,13-14,16-23H2,1-4H3,(H2,41,42,43,44)
InChIKeyIAQVFAQSKCBOQR-UHFFFAOYSA-N
XLogP6.18
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-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-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 166632873) is 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)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-methylpiperazin-1-yl)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(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-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is IAQVFAQSKCBOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N9O2/c1-5-27-8-7-9-28(6-2)37(27)49-23-22-48-26-29(24-34(48)39(49)50)36-32-12-15-41-38(32)44-40(43-36)42-33-11-10-31(25-35(33)51-4)46-16-13-30(14-17-46)47-20-18-45(3)19-21-47/h7-12,15,24-26,30H,5-6,13-14,16-23H2,1-4H3,(H2,41,42,43,44).
What are the key properties of 2-(2,6-diethylphenyl)-7-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)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 687.89 g/mol, XLogP of 6.18, 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-methylpiperazin-1-yl)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 166632873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).