1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one

C18H21N5O2 — CID 118133336

IUPAC1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2CCN(c3ncnc4[nH]cc(C(C)=O)c34)C2C1
InChIInChI=1S/C18H21N5O2/c1-3-15(25)22-6-4-12-5-7-23(14(12)9-22)18-16-13(11(2)24)8-19-17(16)20-10-21-18/h3,8,10,12,14H,1,4-7,9H2,2H3,(H,19,20,21)
InChIKeyHYGCESLOFGIEMD-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.77
Rot. Bonds3

About 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one

1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one (PubChem CID 118133336) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
PubChem CID118133336
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC2CCN(c3ncnc4[nH]cc(C(C)=O)c34)C2C1
InChIInChI=1S/C18H21N5O2/c1-3-15(25)22-6-4-12-5-7-23(14(12)9-22)18-16-13(11(2)24)8-19-17(16)20-10-21-18/h3,8,10,12,14H,1,4-7,9H2,2H3,(H,19,20,21)
InChIKeyHYGCESLOFGIEMD-UHFFFAOYSA-N
XLogP1.77
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one (CID 118133336) is 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one is C=CC(=O)N1CCC2CCN(c3ncnc4[nH]cc(C(C)=O)c34)C2C1.
What is the InChIKey of 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?
The InChIKey is HYGCESLOFGIEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-15(25)22-6-4-12-5-7-23(14(12)9-22)18-16-13(11(2)24)8-19-17(16)20-10-21-18/h3,8,10,12,14H,1,4-7,9H2,2H3,(H,19,20,21).
What are the key properties of 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one?
1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one has a molecular weight of 339.40 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 118133336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).