(2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol

C23H28N8O2 — CID 134216551

IUPAC(2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol
SMILESCc1cc(CNc2nc(-c3cccc(OC[C@@H](O)CN)c3)nc3c2cnn3C2CC2)n(C)n1
InChIInChI=1S/C23H28N8O2/c1-14-8-17(30(2)29-14)11-25-22-20-12-26-31(16-6-7-16)23(20)28-21(27-22)15-4-3-5-19(9-15)33-13-18(32)10-24/h3-5,8-9,12,16,18,32H,6-7,10-11,13,24H2,1-2H3,(H,25,27,28)/t18-/m0/s1
InChIKeyZJRMSSUSERQBCU-SFHVURJKSA-N
MW448.53 g/mol
LogP2.18
Rot. Bonds9

About (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol

(2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol (PubChem CID 134216551) has the molecular formula C23H28N8O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol
PubChem CID134216551
Molecular FormulaC23H28N8O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Name(2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol
SMILESCc1cc(CNc2nc(-c3cccc(OC[C@@H](O)CN)c3)nc3c2cnn3C2CC2)n(C)n1
InChIInChI=1S/C23H28N8O2/c1-14-8-17(30(2)29-14)11-25-22-20-12-26-31(16-6-7-16)23(20)28-21(27-22)15-4-3-5-19(9-15)33-13-18(32)10-24/h3-5,8-9,12,16,18,32H,6-7,10-11,13,24H2,1-2H3,(H,25,27,28)/t18-/m0/s1
InChIKeyZJRMSSUSERQBCU-SFHVURJKSA-N
XLogP2.18
TPSA128.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol with MolForge

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Related Compounds

3-[[[2-[3-(3-amino-2-hydroxypropoxy)phenyl]-6-(cyclopropylamino)-5-methanimidoylpyrimidin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134216508
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[1-cyclopropyl-4-[[(3R,6S)-6-iodooxepan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propyl]-N-methylcarbamate
CID 90437126
3-[[[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]phenol
CID 85472938
(2S)-1-amino-3-[3-[4-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 157072946
1-[3-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118974460
1-[3-[4-amino-5-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 145048058
1-amino-3-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylmethyl)pyrimidin-2-yl]phenoxy]propan-2-ol
CID 159699888
1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 84590494
ethyl 6-[3-(3-amino-2-hydroxypropoxy)phenyl]-4-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 90426631
(2R)-1-(4-chloro-3-methylphenoxy)-3-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-2-ol
CID 95709764
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19294391
5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 110884840

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol (CID 134216551) is (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol is Cc1cc(CNc2nc(-c3cccc(OC[C@@H](O)CN)c3)nc3c2cnn3C2CC2)n(C)n1.
What is the InChIKey of (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol?
The InChIKey is ZJRMSSUSERQBCU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N8O2/c1-14-8-17(30(2)29-14)11-25-22-20-12-26-31(16-6-7-16)23(20)28-21(27-22)15-4-3-5-19(9-15)33-13-18(32)10-24/h3-5,8-9,12,16,18,32H,6-7,10-11,13,24H2,1-2H3,(H,25,27,28)/t18-/m0/s1.
What are the key properties of (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol?
(2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol has a molecular weight of 448.53 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[3-[1-cyclopropyl-4-[(2,5-dimethylpyrazol-3-yl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 134216551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).