2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C19H20ClFN6OS — CID 16901709

IUPAC2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1
InChIInChI=1S/C19H20ClFN6OS/c1-29-19-24-16(26-8-2-3-9-26)12-11-23-27(17(12)25-19)10-7-22-18(28)15-13(20)5-4-6-14(15)21/h4-6,11H,2-3,7-10H2,1H3,(H,22,28)
InChIKeyBEBCMYXJQIBPIA-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.37
Rot. Bonds6

About 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901709) has the molecular formula C19H20ClFN6OS and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901709
Molecular FormulaC19H20ClFN6OS
Molecular Weight434.93 g/mol
Exact Mass434.11
IUPAC Name2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1
InChIInChI=1S/C19H20ClFN6OS/c1-29-19-24-16(26-8-2-3-9-26)12-11-23-27(17(12)25-19)10-7-22-18(28)15-13(20)5-4-6-14(15)21/h4-6,11H,2-3,7-10H2,1H3,(H,22,28)
InChIKeyBEBCMYXJQIBPIA-UHFFFAOYSA-N
XLogP3.37
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901709) is 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is BEBCMYXJQIBPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6OS/c1-29-19-24-16(26-8-2-3-9-26)12-11-23-27(17(12)25-19)10-7-22-18(28)15-13(20)5-4-6-14(15)21/h4-6,11H,2-3,7-10H2,1H3,(H,22,28).
What are the key properties of 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 434.93 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).