2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide

C22H27N9O — CID 174008995

IUPAC2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide
SMILESC/C=C(\C=NCNC(=O)Cn1ccc2c(N3CCN(C)CC3)ncnc21)c1cnccn1
InChIInChI=1S/C22H27N9O/c1-3-17(19-13-23-5-6-25-19)12-24-15-26-20(32)14-31-7-4-18-21(27-16-28-22(18)31)30-10-8-29(2)9-11-30/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,26,32)/b17-3+,24-12?
InChIKeyVCUQLXSGONYLJY-PYAOZQBHSA-N
MW433.52 g/mol
LogP1.22
Rot. Bonds7

About 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide

2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide (PubChem CID 174008995) has the molecular formula C22H27N9O and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide
PubChem CID174008995
Molecular FormulaC22H27N9O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide
SMILESC/C=C(\C=NCNC(=O)Cn1ccc2c(N3CCN(C)CC3)ncnc21)c1cnccn1
InChIInChI=1S/C22H27N9O/c1-3-17(19-13-23-5-6-25-19)12-24-15-26-20(32)14-31-7-4-18-21(27-16-28-22(18)31)30-10-8-29(2)9-11-30/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,26,32)/b17-3+,24-12?
InChIKeyVCUQLXSGONYLJY-PYAOZQBHSA-N
XLogP1.22
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,5-dimethylpiperidin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 158449530
N-(3-methylbutyl)-2-[4-(4-methylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196444
7-methyl-4-[4-(pyrazin-2-yloxymethyl)piperidin-1-yl]pyrrolo[2,3-d]pyrimidine
CID 154575875
N-[2-(1-methylpiperidin-4-yl)ethyl]pyrazine-2-carboxamide
CID 141475460
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazine-2-carboxamide
CID 71794816
N-[(2-fluorophenyl)methyl]-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 18150388
N-(2,2-difluoroethyl)-2-[1-(7-methylpyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]acetamide
CID 175648849
tert-butyl 3-[4-(4-methylpiperazin-1-yl)pyrrolo[3,2-c]pyridin-1-yl]propanoate
CID 145252260
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 18150374
N-(4-methylpiperazin-1-yl)pyrazine-2-carboxamide
CID 4065138
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 16618370
3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-phenylpropanamide
CID 43065535

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide (CID 174008995) is 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide is C/C=C(\C=NCNC(=O)Cn1ccc2c(N3CCN(C)CC3)ncnc21)c1cnccn1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide?
The InChIKey is VCUQLXSGONYLJY-PYAOZQBHSA-N. The full InChI is InChI=1S/C22H27N9O/c1-3-17(19-13-23-5-6-25-19)12-24-15-26-20(32)14-31-7-4-18-21(27-16-28-22(18)31)30-10-8-29(2)9-11-30/h3-7,12-13,16H,8-11,14-15H2,1-2H3,(H,26,32)/b17-3+,24-12?.
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide?
2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide has a molecular weight of 433.52 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[[[(E)-2-pyrazin-2-ylbut-2-enylidene]amino]methyl]acetamide is sourced from PubChem (CID 174008995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).