2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone

C21H28N8O — CID 155531535

IUPAC2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCN1CCN(CC(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)CC1
InChIInChI=1S/C21H28N8O/c1-26-8-10-27(11-9-26)14-19(30)28-6-3-17(4-7-28)29-13-16(12-25-29)20-18-2-5-22-21(18)24-15-23-20/h2,5,12-13,15,17H,3-4,6-11,14H2,1H3,(H,22,23,24)
InChIKeyBNNJDOUMEKWEAW-UHFFFAOYSA-N
MW408.51 g/mol
LogP1.23
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone

2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 155531535) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID155531535
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCN1CCN(CC(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)CC1
InChIInChI=1S/C21H28N8O/c1-26-8-10-27(11-9-26)14-19(30)28-6-3-17(4-7-28)29-13-16(12-25-29)20-18-2-5-22-21(18)24-15-23-20/h2,5,12-13,15,17H,3-4,6-11,14H2,1H3,(H,22,23,24)
InChIKeyBNNJDOUMEKWEAW-UHFFFAOYSA-N
XLogP1.23
TPSA86.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[1-(benzenesulfonyl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 155534619
(3-bromo-5-fluorophenyl)-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205847
[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 89370781
[3-fluoro-5-(trifluoromethyl)phenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205966
4-[1-[1-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]azetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 71205900
3-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]propanenitrile
CID 57477969
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 174966126
tert-butyl 4-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]piperazine-1-carboxylate
CID 123919439
[4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 71205881
4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57477614
[6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
CID 67419482
2-[1-[1-(3,5-dichlorobenzoyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 53379963

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone (CID 155531535) is 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone is CN1CCN(CC(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is BNNJDOUMEKWEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c1-26-8-10-27(11-9-26)14-19(30)28-6-3-17(4-7-28)29-13-16(12-25-29)20-18-2-5-22-21(18)24-15-23-20/h2,5,12-13,15,17H,3-4,6-11,14H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone?
2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 408.51 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155531535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).