phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C37H37N11O2 — CID 90465703

IUPACphenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.O=C(c1ccccn1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H19N5O.C18H18N6O/c25-19(13-4-2-1-3-5-13)24-14-6-7-15(24)11-23(10-14)18-16-8-9-20-17(16)21-12-22-18;25-18(15-3-1-2-7-19-15)24-12-4-5-13(24)10-23(9-12)17-14-6-8-20-16(14)21-11-22-17/h1-5,8-9,12,14-15H,6-7,10-11H2,(H,20,21,22);1-3,6-8,11-13H,4-5,9-10H2,(H,20,21,22)
InChIKeyLXPQFFIDMVUCQE-UHFFFAOYSA-N
MW667.78 g/mol
LogP4.30
Rot. Bonds4

About phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 90465703) has the molecular formula C37H37N11O2 and a molecular weight of 667.78 g/mol. Its IUPAC name is phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Namephenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID90465703
Molecular FormulaC37H37N11O2
Molecular Weight667.78 g/mol
Exact Mass667.31
IUPAC Namephenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.O=C(c1ccccn1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C19H19N5O.C18H18N6O/c25-19(13-4-2-1-3-5-13)24-14-6-7-15(24)11-23(10-14)18-16-8-9-20-17(16)21-12-22-18;25-18(15-3-1-2-7-19-15)24-12-4-5-13(24)10-23(9-12)17-14-6-8-20-16(14)21-11-22-17/h1-5,8-9,12,14-15H,6-7,10-11H2,(H,20,21,22);1-3,6-8,11-13H,4-5,9-10H2,(H,20,21,22)
InChIKeyLXPQFFIDMVUCQE-UHFFFAOYSA-N
XLogP4.30
TPSA143.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.78
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(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 phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 90465703) is phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccccc1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.O=C(c1ccccn1)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is LXPQFFIDMVUCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O.C18H18N6O/c25-19(13-4-2-1-3-5-13)24-14-6-7-15(24)11-23(10-14)18-16-8-9-20-17(16)21-12-22-18;25-18(15-3-1-2-7-19-15)24-12-4-5-13(24)10-23(9-12)17-14-6-8-20-16(14)21-11-22-17/h1-5,8-9,12,14-15H,6-7,10-11H2,(H,20,21,22);1-3,6-8,11-13H,4-5,9-10H2,(H,20,21,22).
What are the key properties of phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?
phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 667.78 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;pyridin-2-yl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 90465703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).