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

C18H18ClFN6O — CID 42099740

IUPAC2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESO=C(NCCn1ncc2c(N3CCCC3)ncnc21)c1c(F)cccc1Cl
InChIInChI=1S/C18H18ClFN6O/c19-13-4-3-5-14(20)15(13)18(27)21-6-9-26-17-12(10-24-26)16(22-11-23-17)25-7-1-2-8-25/h3-5,10-11H,1-2,6-9H2,(H,21,27)
InChIKeySACAAYAEGXMRHV-UHFFFAOYSA-N
MW388.83 g/mol
LogP2.65
Rot. Bonds5

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

2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 42099740) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID42099740
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC Name2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESO=C(NCCn1ncc2c(N3CCCC3)ncnc21)c1c(F)cccc1Cl
InChIInChI=1S/C18H18ClFN6O/c19-13-4-3-5-14(20)15(13)18(27)21-6-9-26-17-12(10-24-26)16(22-11-23-17)25-7-1-2-8-25/h3-5,10-11H,1-2,6-9H2,(H,21,27)
InChIKeySACAAYAEGXMRHV-UHFFFAOYSA-N
XLogP2.65
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 42099740) is 2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is O=C(NCCn1ncc2c(N3CCCC3)ncnc21)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is SACAAYAEGXMRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c19-13-4-3-5-14(20)15(13)18(27)21-6-9-26-17-12(10-24-26)16(22-11-23-17)25-7-1-2-8-25/h3-5,10-11H,1-2,6-9H2,(H,21,27).
What are the key properties of 2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 388.83 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 42099740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).