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

C23H26FN7O — CID 167161430

IUPAC[3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone
SMILESCN(C)c1ccc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)cn1
InChIInChI=1S/C23H26FN7O/c1-29(2)20-6-3-13(9-25-20)19-8-17-21(28-19)26-12-27-22(17)30-10-14-4-5-15(11-30)31(14)23(32)16-7-18(16)24/h3,6,8-9,12,14-16,18H,4-5,7,10-11H2,1-2H3,(H,26,27,28)/t14?,15?,16?,18-/m1/s1
InChIKeyYCTXSIIBFFISFG-XKVNHCMESA-N
MW435.51 g/mol
LogP2.62
Rot. Bonds4

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

[3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone (PubChem CID 167161430) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is [3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone.

Molecular Properties

Compound Name[3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone
PubChem CID167161430
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name[3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone
SMILESCN(C)c1ccc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)cn1
InChIInChI=1S/C23H26FN7O/c1-29(2)20-6-3-13(9-25-20)19-8-17-21(28-19)26-12-27-22(17)30-10-14-4-5-15(11-30)31(14)23(32)16-7-18(16)24/h3,6,8-9,12,14-16,18H,4-5,7,10-11H2,1-2H3,(H,26,27,28)/t14?,15?,16?,18-/m1/s1
InChIKeyYCTXSIIBFFISFG-XKVNHCMESA-N
XLogP2.62
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone?
The IUPAC name of [3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone (CID 167161430) is [3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone.
What is the SMILES notation for [3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone?
The canonical SMILES for [3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone is CN(C)c1ccc(-c2cc3c(N4CC5CCC(C4)N5C(=O)C4C[C@H]4F)ncnc3[nH]2)cn1.
What is the InChIKey of [3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone?
The InChIKey is YCTXSIIBFFISFG-XKVNHCMESA-N. The full InChI is InChI=1S/C23H26FN7O/c1-29(2)20-6-3-13(9-25-20)19-8-17-21(28-19)26-12-27-22(17)30-10-14-4-5-15(11-30)31(14)23(32)16-7-18(16)24/h3,6,8-9,12,14-16,18H,4-5,7,10-11H2,1-2H3,(H,26,27,28)/t14?,15?,16?,18-/m1/s1.
What are the key properties of [3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone?
[3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone has a molecular weight of 435.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[6-(dimethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-[(2R)-2-fluorocyclopropyl]methanone is sourced from PubChem (CID 167161430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).