methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid

C24H28N6O4 — CID 118036020

IUPACmethyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid
SMILESCN(C(=O)O)c1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3C2CCOCC2)cc1
InChIInChI=1S/C24H28N6O4/c1-28(24(31)32)16-4-2-15(3-5-16)21-20-12-25-30(17-8-10-33-11-9-17)22(20)27-23(26-21)29-13-18-6-7-19(14-29)34-18/h2-5,12,17-19H,6-11,13-14H2,1H3,(H,31,32)
InChIKeyGAKGJCAKGDAMOG-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.33
Rot. Bonds4

About methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid

methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid (PubChem CID 118036020) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid
PubChem CID118036020
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Namemethyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid
SMILESCN(C(=O)O)c1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3C2CCOCC2)cc1
InChIInChI=1S/C24H28N6O4/c1-28(24(31)32)16-4-2-15(3-5-16)21-20-12-25-30(17-8-10-33-11-9-17)22(20)27-23(26-21)29-13-18-6-7-19(14-29)34-18/h2-5,12,17-19H,6-11,13-14H2,1H3,(H,31,32)
InChIKeyGAKGJCAKGDAMOG-UHFFFAOYSA-N
XLogP3.33
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid with MolForge

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Related Compounds

5-[6-(6-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]pyrimidin-2-amine
CID 90993056
N-[4-(1-cyclopentyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]formamide
CID 88890614
2-hydroxyethyl-[4-[1-(4-methoxycyclohexyl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 57424575
[4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid
CID 69272576
methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
CID 46202466
[4-[1-(1-benzylpiperidin-4-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-(2-hydroxyethyl)carbamic acid;2,2,2-trifluoroacetic acid
CID 66589063
benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 58514323
1-[4-[1-(4-hydroxycyclohexyl)-4-[(1R,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 66589007
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 46202140
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea
CID 68865981
2-[4-(2-aminopyrimidin-5-yl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethanol
CID 58514296
[4-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(4-oxocyclohexyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 143794623

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid?
The IUPAC name of methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid (CID 118036020) is methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid.
What is the SMILES notation for methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid?
The canonical SMILES for methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid is CN(C(=O)O)c1ccc(-c2nc(N3CC4CCC(C3)O4)nc3c2cnn3C2CCOCC2)cc1.
What is the InChIKey of methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid?
The InChIKey is GAKGJCAKGDAMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-28(24(31)32)16-4-2-15(3-5-16)21-20-12-25-30(17-8-10-33-11-9-17)22(20)27-23(26-21)29-13-18-6-7-19(14-29)34-18/h2-5,12,17-19H,6-11,13-14H2,1H3,(H,31,32).
What are the key properties of methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid?
methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid has a molecular weight of 464.53 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 118036020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).