N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H18N8O2 — CID 155678824

IUPACN-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCOc1ccc2nc(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)[nH]c2c1
InChIInChI=1S/C19H18N8O2/c1-28-6-7-29-11-2-3-13-14(8-11)25-19(24-13)16-15(9-23-27-16)26-18-12-4-5-20-17(12)21-10-22-18/h2-5,8-10H,6-7H2,1H3,(H,23,27)(H,24,25)(H2,20,21,22,26)
InChIKeyWUUOMBBMPBLIJG-UHFFFAOYSA-N
MW390.41 g/mol
LogP2.99
Rot. Bonds7

About N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155678824) has the molecular formula C19H18N8O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID155678824
Molecular FormulaC19H18N8O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC NameN-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCOc1ccc2nc(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)[nH]c2c1
InChIInChI=1S/C19H18N8O2/c1-28-6-7-29-11-2-3-13-14(8-11)25-19(24-13)16-15(9-23-27-16)26-18-12-4-5-20-17(12)21-10-22-18/h2-5,8-10H,6-7H2,1H3,(H,23,27)(H,24,25)(H2,20,21,22,26)
InChIKeyWUUOMBBMPBLIJG-UHFFFAOYSA-N
XLogP2.99
TPSA129.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 155678824) is N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COCCOc1ccc2nc(-c3[nH]ncc3Nc3ncnc4[nH]ccc34)[nH]c2c1.
What is the InChIKey of N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WUUOMBBMPBLIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O2/c1-28-6-7-29-11-2-3-13-14(8-11)25-19(24-13)16-15(9-23-27-16)26-18-12-4-5-20-17(12)21-10-22-18/h2-5,8-10H,6-7H2,1H3,(H,23,27)(H,24,25)(H2,20,21,22,26).
What are the key properties of N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 390.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155678824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).