[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C22H23FN6O2 — CID 167161431

IUPAC[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)ncnc3[nH]2)cn1
InChIInChI=1S/C22H23FN6O2/c1-31-19-5-2-12(8-24-19)18-7-16-20(27-18)25-11-26-21(16)28-9-13-3-4-14(10-28)29(13)22(30)15-6-17(15)23/h2,5,7-8,11,13-15,17H,3-4,6,9-10H2,1H3,(H,25,26,27)/t13?,14?,15-,17-/m1/s1
InChIKeyVOTLKFRQZSFDQB-OCUYMYNFSA-N
MW422.46 g/mol
LogP2.57
Rot. Bonds4

About [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 167161431) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID167161431
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)ncnc3[nH]2)cn1
InChIInChI=1S/C22H23FN6O2/c1-31-19-5-2-12(8-24-19)18-7-16-20(27-18)25-11-26-21(16)28-9-13-3-4-14(10-28)29(13)22(30)15-6-17(15)23/h2,5,7-8,11,13-15,17H,3-4,6,9-10H2,1H3,(H,25,26,27)/t13?,14?,15-,17-/m1/s1
InChIKeyVOTLKFRQZSFDQB-OCUYMYNFSA-N
XLogP2.57
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 167161431) is [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-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 [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is COc1ccc(-c2cc3c(N4CC5CCC(C4)N5C(=O)[C@@H]4C[C@H]4F)ncnc3[nH]2)cn1.
What is the InChIKey of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is VOTLKFRQZSFDQB-OCUYMYNFSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-31-19-5-2-12(8-24-19)18-7-16-20(27-18)25-11-26-21(16)28-9-13-3-4-14(10-28)29(13)22(30)15-6-17(15)23/h2,5,7-8,11,13-15,17H,3-4,6,9-10H2,1H3,(H,25,26,27)/t13?,14?,15-,17-/m1/s1.
What are the key properties of [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
[(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 422.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-fluorocyclopropyl]-[3-[6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 167161431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).