3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea

C19H17N7O3 — CID 66594734

IUPAC3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea
SMILESO=C(Nc1ccc(OCCO)nc1)N(c1ccccc1)c1ncc2cn[nH]c2n1
InChIInChI=1S/C19H17N7O3/c27-8-9-29-16-7-6-14(12-20-16)23-19(28)26(15-4-2-1-3-5-15)18-21-10-13-11-22-25-17(13)24-18/h1-7,10-12,27H,8-9H2,(H,23,28)(H,21,22,24,25)
InChIKeyZGTYTQNHGFTDNP-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.49
Rot. Bonds6

About 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea

3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea (PubChem CID 66594734) has the molecular formula C19H17N7O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea.

Molecular Properties

Compound Name3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea
PubChem CID66594734
Molecular FormulaC19H17N7O3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea
SMILESO=C(Nc1ccc(OCCO)nc1)N(c1ccccc1)c1ncc2cn[nH]c2n1
InChIInChI=1S/C19H17N7O3/c27-8-9-29-16-7-6-14(12-20-16)23-19(28)26(15-4-2-1-3-5-15)18-21-10-13-11-22-25-17(13)24-18/h1-7,10-12,27H,8-9H2,(H,23,28)(H,21,22,24,25)
InChIKeyZGTYTQNHGFTDNP-UHFFFAOYSA-N
XLogP2.49
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea?
The IUPAC name of 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea (CID 66594734) is 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea.
What is the SMILES notation for 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea?
The canonical SMILES for 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea is O=C(Nc1ccc(OCCO)nc1)N(c1ccccc1)c1ncc2cn[nH]c2n1.
What is the InChIKey of 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea?
The InChIKey is ZGTYTQNHGFTDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O3/c27-8-9-29-16-7-6-14(12-20-16)23-19(28)26(15-4-2-1-3-5-15)18-21-10-13-11-22-25-17(13)24-18/h1-7,10-12,27H,8-9H2,(H,23,28)(H,21,22,24,25).
What are the key properties of 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea?
3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea has a molecular weight of 391.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea is sourced from PubChem (CID 66594734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).