2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid

C26H29N9O5 — CID 177160341

IUPAC2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid
SMILESCC(C)(C)n1nc(-c2noc(C3CC3)c2-c2ncc(CC3CN(C(=O)OCC(=O)O)C3)cn2)c2c(N)ncnc21
InChIInChI=1S/C26H29N9O5/c1-26(2,3)35-24-18(22(27)30-12-31-24)19(32-35)20-17(21(40-33-20)15-4-5-15)23-28-7-13(8-29-23)6-14-9-34(10-14)25(38)39-11-16(36)37/h7-8,12,14-15H,4-6,9-11H2,1-3H3,(H,36,37)(H2,27,30,31)
InChIKeyLABPXDNXZUSAJB-UHFFFAOYSA-N
MW547.58 g/mol
LogP2.85
Rot. Bonds7

About 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid

2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid (PubChem CID 177160341) has the molecular formula C26H29N9O5 and a molecular weight of 547.58 g/mol. Its IUPAC name is 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid
PubChem CID177160341
Molecular FormulaC26H29N9O5
Molecular Weight547.58 g/mol
Exact Mass547.23
IUPAC Name2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid
SMILESCC(C)(C)n1nc(-c2noc(C3CC3)c2-c2ncc(CC3CN(C(=O)OCC(=O)O)C3)cn2)c2c(N)ncnc21
InChIInChI=1S/C26H29N9O5/c1-26(2,3)35-24-18(22(27)30-12-31-24)19(32-35)20-17(21(40-33-20)15-4-5-15)23-28-7-13(8-29-23)6-14-9-34(10-14)25(38)39-11-16(36)37/h7-8,12,14-15H,4-6,9-11H2,1-3H3,(H,36,37)(H2,27,30,31)
InChIKeyLABPXDNXZUSAJB-UHFFFAOYSA-N
XLogP2.85
TPSA188.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 177160298
CID 177160298
(3R)-3-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]pyrrolidine-1-carboxylic acid
CID 177160365
1-tert-butyl-3-[5-cyclopropyl-4-(5-piperidin-4-yl-2-pyridinyl)-1,2-oxazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 177160559
ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160976
2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid
CID 177161013
2-[4-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]ethyl (4S)-4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]-3,3-dimethylpiperidine-1-carboxylate
CID 177160577
[2-[4-[(E)-3-[4-[(2,6-dioxopiperidin-3-yl)amino]-2,6-difluoro-N-propylanilino]prop-1-enoxy]-4-ethylpiperidin-1-yl]-2-oxoethyl] 4-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160826
3-(5-cyclopropyl-4-pyrimidin-2-yl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139331397
[4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160335
3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 177160658
1-(1-bicyclo[2.1.1]hexanyl)-3-[5-cyclopropyl-4-(5-piperazin-1-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 177160431
6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide
CID 177160301

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid?
The IUPAC name of 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid (CID 177160341) is 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid is CC(C)(C)n1nc(-c2noc(C3CC3)c2-c2ncc(CC3CN(C(=O)OCC(=O)O)C3)cn2)c2c(N)ncnc21.
What is the InChIKey of 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid?
The InChIKey is LABPXDNXZUSAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O5/c1-26(2,3)35-24-18(22(27)30-12-31-24)19(32-35)20-17(21(40-33-20)15-4-5-15)23-28-7-13(8-29-23)6-14-9-34(10-14)25(38)39-11-16(36)37/h7-8,12,14-15H,4-6,9-11H2,1-3H3,(H,36,37)(H2,27,30,31).
What are the key properties of 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid?
2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid has a molecular weight of 547.58 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]methyl]azetidine-1-carbonyl]oxyacetic acid is sourced from PubChem (CID 177160341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).