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

C23H25N9O2 — CID 155522634

IUPACN-[4-[[4-amino-3-(1-methyl-5-morpholin-4-ylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)cc1
InChIInChI=1S/C23H25N9O2/c1-3-18(33)27-16-6-4-15(5-7-16)13-32-23-20(22(24)25-14-26-23)21(29-32)17-12-19(30(2)28-17)31-8-10-34-11-9-31/h3-7,12,14H,1,8-11,13H2,2H3,(H,27,33)(H2,24,25,26)
InChIKeyZWYWIKFELWHONH-UHFFFAOYSA-N
MW459.51 g/mol
LogP1.82
Rot. Bonds6

About 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

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 (PubChem CID 155522634) has the molecular formula C23H25N9O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[[4-amino-3-(1-methyl-5-morpholin-4-ylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID155522634
Molecular FormulaC23H25N9O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC NameN-[4-[[4-amino-3-(1-methyl-5-morpholin-4-ylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cn2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)cc1
InChIInChI=1S/C23H25N9O2/c1-3-18(33)27-16-6-4-15(5-7-16)13-32-23-20(22(24)25-14-26-23)21(29-32)17-12-19(30(2)28-17)31-8-10-34-11-9-31/h3-7,12,14H,1,8-11,13H2,2H3,(H,27,33)(H2,24,25,26)
InChIKeyZWYWIKFELWHONH-UHFFFAOYSA-N
XLogP1.82
TPSA129.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccc(Cn2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)cc1.
What is the InChIKey of 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?
The InChIKey is ZWYWIKFELWHONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2/c1-3-18(33)27-16-6-4-15(5-7-16)13-32-23-20(22(24)25-14-26-23)21(29-32)17-12-19(30(2)28-17)31-8-10-34-11-9-31/h3-7,12,14H,1,8-11,13H2,2H3,(H,27,33)(H2,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 459.51 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155522634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).