1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

C21H25N7O2 — CID 25262616

IUPAC1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21
InChIInChI=1S/C21H25N7O2/c1-3-28-20-17(10-23-28)19(27-11-15-8-9-16(12-27)30-15)25-18(26-20)13-4-6-14(7-5-13)24-21(29)22-2/h4-7,10,15-16H,3,8-9,11-12H2,1-2H3,(H2,22,24,29)
InChIKeyDPFONBIFXAOZIL-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea

1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (PubChem CID 25262616) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
PubChem CID25262616
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
SMILESCCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21
InChIInChI=1S/C21H25N7O2/c1-3-28-20-17(10-23-28)19(27-11-15-8-9-16(12-27)30-15)25-18(26-20)13-4-6-14(7-5-13)24-21(29)22-2/h4-7,10,15-16H,3,8-9,11-12H2,1-2H3,(H2,22,24,29)
InChIKeyDPFONBIFXAOZIL-UHFFFAOYSA-N
XLogP2.63
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea with MolForge

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Related Compounds

1-(4-(1-(1,4-Dioxaspiro(4.5)decan-8-yl)-4-(8-oxa-3-azabicyclo(3.2.1)octan-3-yl)pyrazolo(3,4-d)pyrimidin-6-yl)phenyl)-3-methylurea
CID 25260757
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 20
CID 44233388
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Pyrazolo pyrimidine, 27
CID 44233641
Wye-687
CID 25229450

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea (CID 25262616) is 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)NC)cc3)nc21.
What is the InChIKey of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
The InChIKey is DPFONBIFXAOZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-3-28-20-17(10-23-28)19(27-11-15-8-9-16(12-27)30-15)25-18(26-20)13-4-6-14(7-5-13)24-21(29)22-2/h4-7,10,15-16H,3,8-9,11-12H2,1-2H3,(H2,22,24,29).
What are the key properties of 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea?
1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea has a molecular weight of 407.48 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-ethyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea is sourced from PubChem (CID 25262616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).