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

C22H24N8O2 — CID 149003255

IUPACN-[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
SMILESC=CC(=O)Nc1ccc(Cn2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)cc1
InChIInChI=1S/C22H24N8O2/c1-5-17(31)26-14-8-6-13(7-9-14)11-30-21-18(20(23)24-12-25-21)19(28-30)15-10-16(22(2,3)32)29(4)27-15/h5-10,12,32H,1,11H2,2-4H3,(H,26,31)(H2,23,24,25)
InChIKeyQABNFVLDHYFJJP-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.21
Rot. Bonds6

About 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

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 (PubChem CID 149003255) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID149003255
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC NameN-[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
SMILESC=CC(=O)Nc1ccc(Cn2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)cc1
InChIInChI=1S/C22H24N8O2/c1-5-17(31)26-14-8-6-13(7-9-14)11-30-21-18(20(23)24-12-25-21)19(28-30)15-10-16(22(2,3)32)29(4)27-15/h5-10,12,32H,1,11H2,2-4H3,(H,26,31)(H2,23,24,25)
InChIKeyQABNFVLDHYFJJP-UHFFFAOYSA-N
XLogP2.21
TPSA136.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[4-[[5-(1-Ethylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 59186263
N-[3-[[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 141523782
N-[4-[[4-amino-3-(1-methyl-5-morpholin-4-ylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 155522634
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
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
N-[3-[5-(hydroxymethyl)-3-pyridinyl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68357906
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CID 68357954
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CID 90271979
N-[4-(hydroxymethyl)phenyl]-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49830733

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccc(Cn2nc(-c3cc(C(C)(C)O)n(C)n3)c3c(N)ncnc32)cc1.
What is the InChIKey of 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?
The InChIKey is QABNFVLDHYFJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-5-17(31)26-14-8-6-13(7-9-14)11-30-21-18(20(23)24-12-25-21)19(28-30)15-10-16(22(2,3)32)29(4)27-15/h5-10,12,32H,1,11H2,2-4H3,(H,26,31)(H2,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 432.49 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149003255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).