2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide

C19H19Cl2N7O2 — CID 86916953

IUPAC2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCn1ncc2c(N3CCN(C(=O)CNC(=O)c4ccc(Cl)cc4Cl)CC3)ncnc21
InChIInChI=1S/C19H19Cl2N7O2/c1-26-17-14(9-25-26)18(24-11-23-17)28-6-4-27(5-7-28)16(29)10-22-19(30)13-3-2-12(20)8-15(13)21/h2-3,8-9,11H,4-7,10H2,1H3,(H,22,30)
InChIKeyJHIVUOZZLKOWAQ-UHFFFAOYSA-N
MW448.31 g/mol
LogP1.75
Rot. Bonds4

About 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide

2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide (PubChem CID 86916953) has the molecular formula C19H19Cl2N7O2 and a molecular weight of 448.31 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide
PubChem CID86916953
Molecular FormulaC19H19Cl2N7O2
Molecular Weight448.31 g/mol
Exact Mass447.10
IUPAC Name2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide
SMILESCn1ncc2c(N3CCN(C(=O)CNC(=O)c4ccc(Cl)cc4Cl)CC3)ncnc21
InChIInChI=1S/C19H19Cl2N7O2/c1-26-17-14(9-25-26)18(24-11-23-17)28-6-4-27(5-7-28)16(29)10-22-19(30)13-3-2-12(20)8-15(13)21/h2-3,8-9,11H,4-7,10H2,1H3,(H,22,30)
InChIKeyJHIVUOZZLKOWAQ-UHFFFAOYSA-N
XLogP1.75
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide (CID 86916953) is 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide is Cn1ncc2c(N3CCN(C(=O)CNC(=O)c4ccc(Cl)cc4Cl)CC3)ncnc21.
What is the InChIKey of 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide?
The InChIKey is JHIVUOZZLKOWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7O2/c1-26-17-14(9-25-26)18(24-11-23-17)28-6-4-27(5-7-28)16(29)10-22-19(30)13-3-2-12(20)8-15(13)21/h2-3,8-9,11H,4-7,10H2,1H3,(H,22,30).
What are the key properties of 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide?
2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide has a molecular weight of 448.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 86916953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).