2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide

C38H45N9O3 — CID 166636327

IUPAC2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCN(CC(=O)N(C)C)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C38H45N9O3/c1-6-25-9-8-10-26(7-2)35(25)47-20-19-46-23-27(21-31(46)37(47)49)34-29-13-14-39-36(29)42-38(41-34)40-30-12-11-28(22-32(30)50-5)45-17-15-44(16-18-45)24-33(48)43(3)4/h8-14,21-23H,6-7,15-20,24H2,1-5H3,(H2,39,40,41,42)
InChIKeyYFJNYHCPSNEVHT-UHFFFAOYSA-N
MW675.84 g/mol
LogP5.17
Rot. Bonds10

About 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 166636327) has the molecular formula C38H45N9O3 and a molecular weight of 675.84 g/mol. Its IUPAC name is 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID166636327
Molecular FormulaC38H45N9O3
Molecular Weight675.84 g/mol
Exact Mass675.36
IUPAC Name2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCN(CC(=O)N(C)C)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIInChI=1S/C38H45N9O3/c1-6-25-9-8-10-26(7-2)35(25)47-20-19-46-23-27(21-31(46)37(47)49)34-29-13-14-39-36(29)42-38(41-34)40-30-12-11-28(22-32(30)50-5)45-17-15-44(16-18-45)24-33(48)43(3)4/h8-14,21-23H,6-7,15-20,24H2,1-5H3,(H2,39,40,41,42)
InChIKeyYFJNYHCPSNEVHT-UHFFFAOYSA-N
XLogP5.17
TPSA114.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide (CID 166636327) is 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide is CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCN(CC(=O)N(C)C)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O.
What is the InChIKey of 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is YFJNYHCPSNEVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N9O3/c1-6-25-9-8-10-26(7-2)35(25)47-20-19-46-23-27(21-31(46)37(47)49)34-29-13-14-39-36(29)42-38(41-34)40-30-12-11-28(22-32(30)50-5)45-17-15-44(16-18-45)24-33(48)43(3)4/h8-14,21-23H,6-7,15-20,24H2,1-5H3,(H2,39,40,41,42).
What are the key properties of 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 675.84 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[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]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 166636327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).