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

C19H20ClFN6O2S — CID 16901855

IUPAC2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1
InChIInChI=1S/C19H20ClFN6O2S/c1-30-19-24-16(26-7-9-29-10-8-26)12-11-23-27(17(12)25-19)6-5-22-18(28)15-13(20)3-2-4-14(15)21/h2-4,11H,5-10H2,1H3,(H,22,28)
InChIKeyFDXVJPDUHXLCDD-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.61
Rot. Bonds6

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

2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16901855) has the molecular formula C19H20ClFN6O2S and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16901855
Molecular FormulaC19H20ClFN6O2S
Molecular Weight450.93 g/mol
Exact Mass450.10
IUPAC Name2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1
InChIInChI=1S/C19H20ClFN6O2S/c1-30-19-24-16(26-7-9-29-10-8-26)12-11-23-27(17(12)25-19)6-5-22-18(28)15-13(20)3-2-4-14(15)21/h2-4,11H,5-10H2,1H3,(H,22,28)
InChIKeyFDXVJPDUHXLCDD-UHFFFAOYSA-N
XLogP2.61
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16901855) is 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is FDXVJPDUHXLCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O2S/c1-30-19-24-16(26-7-9-29-10-8-26)12-11-23-27(17(12)25-19)6-5-22-18(28)15-13(20)3-2-4-14(15)21/h2-4,11H,5-10H2,1H3,(H,22,28).
What are the key properties of 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 450.93 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(6-methylsulfanyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16901855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).