1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide

C41H51N9O3 — CID 166629723

IUPAC1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide
SMILESCCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N(C)CCN(C)C)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C41H51N9O3/c1-7-27-10-9-11-28(8-2)37(27)50-23-22-49-26-30(24-34(49)40(50)52)36-32-14-17-42-38(32)45-41(44-36)43-33-13-12-31(25-35(33)53-6)48-18-15-29(16-19-48)39(51)47(5)21-20-46(3)4/h9-14,17,24-26,29H,7-8,15-16,18-23H2,1-6H3,(H2,42,43,44,45)
InChIKeyJDEYTRKWFAKTAZ-UHFFFAOYSA-N
MW717.92 g/mol
LogP6.20
Rot. Bonds12

About 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide

1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 166629723) has the molecular formula C41H51N9O3 and a molecular weight of 717.92 g/mol. Its IUPAC name is 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide
PubChem CID166629723
Molecular FormulaC41H51N9O3
Molecular Weight717.92 g/mol
Exact Mass717.41
IUPAC Name1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide
SMILESCCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N(C)CCN(C)C)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C41H51N9O3/c1-7-27-10-9-11-28(8-2)37(27)50-23-22-49-26-30(24-34(49)40(50)52)36-32-14-17-42-38(32)45-41(44-36)43-33-13-12-31(25-35(33)53-6)48-18-15-29(16-19-48)39(51)47(5)21-20-46(3)4/h9-14,17,24-26,29H,7-8,15-16,18-23H2,1-6H3,(H2,42,43,44,45)
InChIKeyJDEYTRKWFAKTAZ-UHFFFAOYSA-N
XLogP6.20
TPSA114.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.92
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide (CID 166629723) is 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide is CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N(C)CCN(C)C)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O.
What is the InChIKey of 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is JDEYTRKWFAKTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N9O3/c1-7-27-10-9-11-28(8-2)37(27)50-23-22-49-26-30(24-34(49)40(50)52)36-32-14-17-42-38(32)45-41(44-36)43-33-13-12-31(25-35(33)53-6)48-18-15-29(16-19-48)39(51)47(5)21-20-46(3)4/h9-14,17,24-26,29H,7-8,15-16,18-23H2,1-6H3,(H2,42,43,44,45).
What are the key properties of 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide?
1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 717.92 g/mol, XLogP of 6.20, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-(2,6-diethylphenyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[2-(dimethylamino)ethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 166629723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).