(1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol

C22H26N8O — CID 86765996

IUPAC(1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCn1nc(Nc2nc(N[C@@H]3c4ccccc4C[C@@H]3O)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
InChIKeyOTFLFRAEUDDJKT-MAUKXSAKSA-N
MW418.51 g/mol
LogP3.20
Rot. Bonds4

About (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 86765996) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID86765996
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name(1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCn1nc(Nc2nc(N[C@@H]3c4ccccc4C[C@@H]3O)nc3[nH]ncc23)cc1C(C)(C)C
InChIInChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
InChIKeyOTFLFRAEUDDJKT-MAUKXSAKSA-N
XLogP3.20
TPSA116.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 86765996) is (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol is Cn1nc(Nc2nc(N[C@@H]3c4ccccc4C[C@@H]3O)nc3[nH]ncc23)cc1C(C)(C)C.
What is the InChIKey of (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is OTFLFRAEUDDJKT-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1.
What are the key properties of (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 418.51 g/mol, XLogP of 3.20, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[4-[(5-tert-butyl-1-methylpyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 86765996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).