1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea

C20H23N7O2 — CID 51355621

IUPAC1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3c(cnn3C)n2)cc1
InChIInChI=1S/C20H23N7O2/c1-3-21-20(28)23-13-6-4-12(5-7-13)18-24-16-9-22-26(2)17(16)19(25-18)27-10-15-8-14(27)11-29-15/h4-7,9,14-15H,3,8,10-11H2,1-2H3,(H2,21,23,28)/t14-,15-/m0/s1
InChIKeyMKLJKVWGDOVVKJ-GJZGRUSLSA-N
MW393.45 g/mol
LogP2.15
Rot. Bonds4

About 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea

1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea (PubChem CID 51355621) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
PubChem CID51355621
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3c(cnn3C)n2)cc1
InChIInChI=1S/C20H23N7O2/c1-3-21-20(28)23-13-6-4-12(5-7-13)18-24-16-9-22-26(2)17(16)19(25-18)27-10-15-8-14(27)11-29-15/h4-7,9,14-15H,3,8,10-11H2,1-2H3,(H2,21,23,28)/t14-,15-/m0/s1
InChIKeyMKLJKVWGDOVVKJ-GJZGRUSLSA-N
XLogP2.15
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea (CID 51355621) is 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3c(cnn3C)n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
The InChIKey is MKLJKVWGDOVVKJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-3-21-20(28)23-13-6-4-12(5-7-13)18-24-16-9-22-26(2)17(16)19(25-18)27-10-15-8-14(27)11-29-15/h4-7,9,14-15H,3,8,10-11H2,1-2H3,(H2,21,23,28)/t14-,15-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea has a molecular weight of 393.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[1-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea is sourced from PubChem (CID 51355621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).