2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

C18H20ClFN6OS — CID 16900975

IUPAC2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1
InChIInChI=1S/C18H20ClFN6OS/c1-10(2)23-15-11-9-22-26(16(11)25-18(24-15)28-3)8-7-21-17(27)14-12(19)5-4-6-13(14)20/h4-6,9-10H,7-8H2,1-3H3,(H,21,27)(H,23,24,25)
InChIKeyLFXSEZXAVCUGFF-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.59
Rot. Bonds7

About 2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide

2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (PubChem CID 16900975) has the molecular formula C18H20ClFN6OS and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
PubChem CID16900975
Molecular FormulaC18H20ClFN6OS
Molecular Weight422.92 g/mol
Exact Mass422.11
IUPAC Name2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1
InChIInChI=1S/C18H20ClFN6OS/c1-10(2)23-15-11-9-22-26(16(11)25-18(24-15)28-3)8-7-21-17(27)14-12(19)5-4-6-13(14)20/h4-6,9-10H,7-8H2,1-3H3,(H,21,27)(H,23,24,25)
InChIKeyLFXSEZXAVCUGFF-UHFFFAOYSA-N
XLogP3.59
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide (CID 16900975) is 2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3c(F)cccc3Cl)c2n1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
The InChIKey is LFXSEZXAVCUGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6OS/c1-10(2)23-15-11-9-22-26(16(11)25-18(24-15)28-3)8-7-21-17(27)14-12(19)5-4-6-13(14)20/h4-6,9-10H,7-8H2,1-3H3,(H,21,27)(H,23,24,25).
What are the key properties of 2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide?
2-chloro-6-fluoro-N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide has a molecular weight of 422.92 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 16900975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).