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

C26H30N6O2 — CID 118525096

IUPAC(E)-4-(dimethylamino)-1-[3-[methyl-[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(N(C)c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
InChIInChI=1S/C26H30N6O2/c1-30(2)14-7-12-24(33)32-15-13-21(18-32)31(3)26-23-17-20(29-25(23)27-19-28-26)9-8-16-34-22-10-5-4-6-11-22/h4-7,10-12,17,19,21H,13-16,18H2,1-3H3,(H,27,28,29)/b12-7+
InChIKeyFUBYTXRFSZJBSC-KPKJPENVSA-N
MW458.57 g/mol
LogP2.54
Rot. Bonds7

About (E)-4-(dimethylamino)-1-[3-[methyl-[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-[methyl-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 118525096) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[methyl-[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-[methyl-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID118525096
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(E)-4-(dimethylamino)-1-[3-[methyl-[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(N(C)c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
InChIInChI=1S/C26H30N6O2/c1-30(2)14-7-12-24(33)32-15-13-21(18-32)31(3)26-23-17-20(29-25(23)27-19-28-26)9-8-16-34-22-10-5-4-6-11-22/h4-7,10-12,17,19,21H,13-16,18H2,1-3H3,(H,27,28,29)/b12-7+
InChIKeyFUBYTXRFSZJBSC-KPKJPENVSA-N
XLogP2.54
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
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-[methyl-[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-[methyl-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 118525096) is (E)-4-(dimethylamino)-1-[3-[methyl-[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-[methyl-[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-[methyl-[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(N(C)c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[methyl-[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 FUBYTXRFSZJBSC-KPKJPENVSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-30(2)14-7-12-24(33)32-15-13-21(18-32)31(3)26-23-17-20(29-25(23)27-19-28-26)9-8-16-34-22-10-5-4-6-11-22/h4-7,10-12,17,19,21H,13-16,18H2,1-3H3,(H,27,28,29)/b12-7+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[methyl-[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-[methyl-[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 458.57 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[methyl-[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 118525096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).