1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone

C21H23N5O2 — CID 56967143

IUPAC1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C21H23N5O2/c27-18(14-5-2-1-3-6-14)21(28)26-11-4-7-16-17(26)9-12-25(16)20-15-8-10-22-19(15)23-13-24-20/h1-3,5-6,8,10,13,16-18,27H,4,7,9,11-12H2,(H,22,23,24)/t16-,17-,18?/m1/s1
InChIKeyINRIRGINWMDQFA-OWZOALSMSA-N
MW377.45 g/mol
LogP2.26
Rot. Bonds3

About 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone

1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone (PubChem CID 56967143) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone
PubChem CID56967143
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone
SMILESO=C(C(O)c1ccccc1)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12
InChIInChI=1S/C21H23N5O2/c27-18(14-5-2-1-3-6-14)21(28)26-11-4-7-16-17(26)9-12-25(16)20-15-8-10-22-19(15)23-13-24-20/h1-3,5-6,8,10,13,16-18,27H,4,7,9,11-12H2,(H,22,23,24)/t16-,17-,18?/m1/s1
InChIKeyINRIRGINWMDQFA-OWZOALSMSA-N
XLogP2.26
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone (CID 56967143) is 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone is O=C(C(O)c1ccccc1)N1CCC[C@@H]2[C@H]1CCN2c1ncnc2[nH]ccc12.
What is the InChIKey of 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone?
The InChIKey is INRIRGINWMDQFA-OWZOALSMSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-18(14-5-2-1-3-6-14)21(28)26-11-4-7-16-17(26)9-12-25(16)20-15-8-10-22-19(15)23-13-24-20/h1-3,5-6,8,10,13,16-18,27H,4,7,9,11-12H2,(H,22,23,24)/t16-,17-,18?/m1/s1.
What are the key properties of 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone?
1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone has a molecular weight of 377.45 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 56967143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).