(E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

C25H28N6O2 — CID 118525033

IUPAC(E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
InChIInChI=1S/C25H28N6O2/c1-30(2)13-6-11-23(32)31-14-12-20(17-31)29-25-22-16-19(28-24(22)26-18-27-25)8-7-15-33-21-9-4-3-5-10-21/h3-6,9-11,16,18,20H,12-15,17H2,1-2H3,(H2,26,27,28,29)/b11-6+
InChIKeyPFEKCPPCCCMVAD-IZZDOVSWSA-N
MW444.54 g/mol
LogP2.52
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 118525033) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID118525033
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name(E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
InChIInChI=1S/C25H28N6O2/c1-30(2)13-6-11-23(32)31-14-12-20(17-31)29-25-22-16-19(28-24(22)26-18-27-25)8-7-15-33-21-9-4-3-5-10-21/h3-6,9-11,16,18,20H,12-15,17H2,1-2H3,(H2,26,27,28,29)/b11-6+
InChIKeyPFEKCPPCCCMVAD-IZZDOVSWSA-N
XLogP2.52
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 118525033) is (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is PFEKCPPCCCMVAD-IZZDOVSWSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-30(2)13-6-11-23(32)31-14-12-20(17-31)29-25-22-16-19(28-24(22)26-18-27-25)8-7-15-33-21-9-4-3-5-10-21/h3-6,9-11,16,18,20H,12-15,17H2,1-2H3,(H2,26,27,28,29)/b11-6+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 444.54 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118525033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).