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

C24H26N6O2 — CID 118525068

IUPAC(E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1
InChIInChI=1S/C24H26N6O2/c1-25-11-5-10-22(31)29-12-14-30(15-13-29)24-21-17-19(28-23(21)26-18-27-24)7-6-16-32-20-8-3-2-4-9-20/h2-5,8-10,17-18,25H,11-16H2,1H3,(H,26,27,28)/b10-5+
InChIKeyKRAQJYMDKBLHOV-BJMVGYQFSA-N
MW430.51 g/mol
LogP1.81
Rot. Bonds6

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

(E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 118525068) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID118525068
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name(E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESCNC/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1
InChIInChI=1S/C24H26N6O2/c1-25-11-5-10-22(31)29-12-14-30(15-13-29)24-21-17-19(28-23(21)26-18-27-24)7-6-16-32-20-8-3-2-4-9-20/h2-5,8-10,17-18,25H,11-16H2,1H3,(H,26,27,28)/b10-5+
InChIKeyKRAQJYMDKBLHOV-BJMVGYQFSA-N
XLogP1.81
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.81
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-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 118525068) is (E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is CNC/C=C/C(=O)N1CCN(c2ncnc3[nH]c(C#CCOc4ccccc4)cc23)CC1.
What is the InChIKey of (E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is KRAQJYMDKBLHOV-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-25-11-5-10-22(31)29-12-14-30(15-13-29)24-21-17-19(28-23(21)26-18-27-24)7-6-16-32-20-8-3-2-4-9-20/h2-5,8-10,17-18,25H,11-16H2,1H3,(H,26,27,28)/b10-5+.
What are the key properties of (E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
(E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 430.51 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(methylamino)-1-[4-[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118525068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).