(E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal

C13H14ClN3O — CID 138748327

IUPAC(E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal
SMILESCCC(/C=C(\C)C=O)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C13H14ClN3O/c1-3-10(6-9(2)7-18)17-5-4-11-12(14)15-8-16-13(11)17/h4-8,10H,3H2,1-2H3/b9-6+
InChIKeyMPPXMSYPTRLYSJ-RMKNXTFCSA-N
MW263.73 g/mol
LogP3.18
Rot. Bonds4

About (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal

(E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal (PubChem CID 138748327) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal.

Molecular Properties

Compound Name(E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal
PubChem CID138748327
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name(E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal
SMILESCCC(/C=C(\C)C=O)n1ccc2c(Cl)ncnc21
InChIInChI=1S/C13H14ClN3O/c1-3-10(6-9(2)7-18)17-5-4-11-12(14)15-8-16-13(11)17/h4-8,10H,3H2,1-2H3/b9-6+
InChIKeyMPPXMSYPTRLYSJ-RMKNXTFCSA-N
XLogP3.18
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal?
The IUPAC name of (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal (CID 138748327) is (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal.
What is the SMILES notation for (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal?
The canonical SMILES for (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal is CCC(/C=C(\C)C=O)n1ccc2c(Cl)ncnc21.
What is the InChIKey of (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal?
The InChIKey is MPPXMSYPTRLYSJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-3-10(6-9(2)7-18)17-5-4-11-12(14)15-8-16-13(11)17/h4-8,10H,3H2,1-2H3/b9-6+.
What are the key properties of (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal?
(E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal has a molecular weight of 263.73 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-methylhex-2-enal is sourced from PubChem (CID 138748327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).