[(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C22H23FN6O — CID 167161474

IUPAC[(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)ccn1
InChIInChI=1S/C22H23FN6O/c1-12-6-13(4-5-24-12)19-8-17-20(27-19)25-11-26-21(17)28-9-14-2-3-15(10-28)29(14)22(30)16-7-18(16)23/h4-6,8,11,14-16,18H,2-3,7,9-10H2,1H3,(H,25,26,27)/t14?,15?,16?,18-/m1/s1
InChIKeyQXGZKLMJSCBWPA-XKVNHCMESA-N
MW406.47 g/mol
LogP2.87
Rot. Bonds3

About [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 167161474) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID167161474
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name[(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)ccn1
InChIInChI=1S/C22H23FN6O/c1-12-6-13(4-5-24-12)19-8-17-20(27-19)25-11-26-21(17)28-9-14-2-3-15(10-28)29(14)22(30)16-7-18(16)23/h4-6,8,11,14-16,18H,2-3,7,9-10H2,1H3,(H,25,26,27)/t14?,15?,16?,18-/m1/s1
InChIKeyQXGZKLMJSCBWPA-XKVNHCMESA-N
XLogP2.87
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 167161474) is [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)ccn1.
What is the InChIKey of [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is QXGZKLMJSCBWPA-XKVNHCMESA-N. The full InChI is InChI=1S/C22H23FN6O/c1-12-6-13(4-5-24-12)19-8-17-20(27-19)25-11-26-21(17)28-9-14-2-3-15(10-28)29(14)22(30)16-7-18(16)23/h4-6,8,11,14-16,18H,2-3,7,9-10H2,1H3,(H,25,26,27)/t14?,15?,16?,18-/m1/s1.
What are the key properties of [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 406.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-fluorocyclopropyl]-[3-[6-(2-methyl-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 167161474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).