1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

C19H22N6O2 — CID 71716376

IUPAC1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(NCC1CCCCC1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C19H22N6O2/c26-19(20-10-13-4-2-1-3-5-13)24-14-6-8-15(9-7-14)27-18-16-11-23-25-17(16)21-12-22-18/h6-9,11-13H,1-5,10H2,(H2,20,24,26)(H,21,22,23,25)
InChIKeyVLGJCFHJGFMVLX-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.85
Rot. Bonds5

About 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 71716376) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID71716376
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(NCC1CCCCC1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C19H22N6O2/c26-19(20-10-13-4-2-1-3-5-13)24-14-6-8-15(9-7-14)27-18-16-11-23-25-17(16)21-12-22-18/h6-9,11-13H,1-5,10H2,(H2,20,24,26)(H,21,22,23,25)
InChIKeyVLGJCFHJGFMVLX-UHFFFAOYSA-N
XLogP3.85
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 71716376) is 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is O=C(NCC1CCCCC1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is VLGJCFHJGFMVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c26-19(20-10-13-4-2-1-3-5-13)24-14-6-8-15(9-7-14)27-18-16-11-23-25-17(16)21-12-22-18/h6-9,11-13H,1-5,10H2,(H2,20,24,26)(H,21,22,23,25).
What are the key properties of 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 366.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 71716376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).