4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one

C12H11ClFN3O — CID 178081154

IUPAC4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one
SMILESO=C1CCC(n2ccc3cnc(Cl)nc32)C(F)C1
InChIInChI=1S/C12H11ClFN3O/c13-12-15-6-7-3-4-17(11(7)16-12)10-2-1-8(18)5-9(10)14/h3-4,6,9-10H,1-2,5H2
InChIKeyQTCHYTYSFCGPPX-UHFFFAOYSA-N
MW267.69 g/mol
LogP2.72
Rot. Bonds1

About 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one

4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one (PubChem CID 178081154) has the molecular formula C12H11ClFN3O and a molecular weight of 267.69 g/mol. Its IUPAC name is 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one.

Molecular Properties

Compound Name4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one
PubChem CID178081154
Molecular FormulaC12H11ClFN3O
Molecular Weight267.69 g/mol
Exact Mass267.06
IUPAC Name4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one
SMILESO=C1CCC(n2ccc3cnc(Cl)nc32)C(F)C1
InChIInChI=1S/C12H11ClFN3O/c13-12-15-6-7-3-4-17(11(7)16-12)10-2-1-8(18)5-9(10)14/h3-4,6,9-10H,1-2,5H2
InChIKeyQTCHYTYSFCGPPX-UHFFFAOYSA-N
XLogP2.72
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.69
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one?
The IUPAC name of 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one (CID 178081154) is 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one.
What is the SMILES notation for 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one?
The canonical SMILES for 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one is O=C1CCC(n2ccc3cnc(Cl)nc32)C(F)C1.
What is the InChIKey of 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one?
The InChIKey is QTCHYTYSFCGPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O/c13-12-15-6-7-3-4-17(11(7)16-12)10-2-1-8(18)5-9(10)14/h3-4,6,9-10H,1-2,5H2.
What are the key properties of 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one?
4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one has a molecular weight of 267.69 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-fluorocyclohexan-1-one is sourced from PubChem (CID 178081154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).