3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

C20H25N9O2 — CID 155568181

IUPAC3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESCn1nc(-c2nn(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cc1C(C)(C)O
InChIInChI=1S/C20H25N9O2/c1-20(2,31)14-9-13(25-27(14)3)17-16-18(22)23-11-24-19(16)29(26-17)12-5-4-8-28(10-12)15(30)6-7-21/h9,11-12,31H,4-6,8,10H2,1-3H3,(H2,22,23,24)
InChIKeyOKVLLXMYIJJTQN-UHFFFAOYSA-N
MW423.48 g/mol
LogP1.11
Rot. Bonds4

About 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155568181) has the molecular formula C20H25N9O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID155568181
Molecular FormulaC20H25N9O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Name3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESCn1nc(-c2nn(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cc1C(C)(C)O
InChIInChI=1S/C20H25N9O2/c1-20(2,31)14-9-13(25-27(14)3)17-16-18(22)23-11-24-19(16)29(26-17)12-5-4-8-28(10-12)15(30)6-7-21/h9,11-12,31H,4-6,8,10H2,1-3H3,(H2,22,23,24)
InChIKeyOKVLLXMYIJJTQN-UHFFFAOYSA-N
XLogP1.11
TPSA151.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 149003255
1-[3-[4-Amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 155523535
N-[3-[[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 155524274
1-[4-[[4-Amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 155525956
1-[3-[4-Amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 155554605
1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 138753269
1-[3-[4-Amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 171346805
3-[3-[4-Amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 171355639
US20260042781, Example 65
CID 178422827
2-[4-[3-[2-amino-6-[(1S)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 53252540
2-[4-[3-[2-amino-6-[(1R)-1-hydroxy-1-pyridin-4-ylpropyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 53252541
2-[4-[3-[2-amino-6-(1-hydroxy-1-pyridin-4-ylpropyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
CID 53252584

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (CID 155568181) is 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is Cn1nc(-c2nn(C3CCCN(C(=O)CC#N)C3)c3ncnc(N)c23)cc1C(C)(C)O.
What is the InChIKey of 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is OKVLLXMYIJJTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O2/c1-20(2,31)14-9-13(25-27(14)3)17-16-18(22)23-11-24-19(16)29(26-17)12-5-4-8-28(10-12)15(30)6-7-21/h9,11-12,31H,4-6,8,10H2,1-3H3,(H2,22,23,24).
What are the key properties of 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 423.48 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-amino-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155568181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).