N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C21H22N6O2 — CID 90115461

IUPACN-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC#Cc1cc2c(N3CCN(C(=O)Nc4ccc(OCC)cc4)CC3)ncnc2[nH]1
InChIInChI=1S/C21H22N6O2/c1-3-15-13-18-19(24-15)22-14-23-20(18)26-9-11-27(12-10-26)21(28)25-16-5-7-17(8-6-16)29-4-2/h1,5-8,13-14H,4,9-12H2,2H3,(H,25,28)(H,22,23,24)
InChIKeyRCTWFOAGIPHERB-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.69
Rot. Bonds4

About N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 90115461) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID90115461
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESC#Cc1cc2c(N3CCN(C(=O)Nc4ccc(OCC)cc4)CC3)ncnc2[nH]1
InChIInChI=1S/C21H22N6O2/c1-3-15-13-18-19(24-15)22-14-23-20(18)26-9-11-27(12-10-26)21(28)25-16-5-7-17(8-6-16)29-4-2/h1,5-8,13-14H,4,9-12H2,2H3,(H,25,28)(H,22,23,24)
InChIKeyRCTWFOAGIPHERB-UHFFFAOYSA-N
XLogP2.69
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 90115461) is N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is C#Cc1cc2c(N3CCN(C(=O)Nc4ccc(OCC)cc4)CC3)ncnc2[nH]1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is RCTWFOAGIPHERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-3-15-13-18-19(24-15)22-14-23-20(18)26-9-11-27(12-10-26)21(28)25-16-5-7-17(8-6-16)29-4-2/h1,5-8,13-14H,4,9-12H2,2H3,(H,25,28)(H,22,23,24).
What are the key properties of N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-(6-ethynyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 90115461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).