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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Related Compounds

3-(2-hydroxyethyl)-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea
CID 66593998
1,1-dimethyl-3-[6-(3-phenylpropoxy)-3-pyridinyl]urea
CID 13023118
1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea
CID 66593528
1-(5-ethenylpyrimidin-2-yl)-1,3-diphenylurea
CID 59306221
1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea
CID 69025976
N-[6-(2-phenylethoxy)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-4-carboxamide
CID 126789214
1-(6-butoxy-3-pyridinyl)-3-methylurea
CID 134123210
benzyl N-(6-butoxy-3-pyridinyl)carbamate
CID 42691168
2-[[5-[[4-(dimethylamino)phenyl]methylamino]-2-pyridinyl]oxy]ethanol
CID 109379984
2-[5-[[methyl(phenyl)carbamoyl]amino]-2-pyridinyl]acetic acid
CID 107340396
2-hydroxyethyl N-(1H-indazol-5-yl)carbamate
CID 79346712
trans-(1R,2R)-N-[6-(2-phenylethoxy)-3-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
CID 124731840

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).