N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

C20H18N8O2 — CID 155530972

IUPACN-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)c1
InChIInChI=1S/C20H18N8O2/c1-3-16(30)24-13-6-4-5-12(7-13)9-28-20-17(19(21)22-11-23-20)18(26-28)15-8-14(10-29)27(2)25-15/h3-8,10-11H,1,9H2,2H3,(H,24,30)(H2,21,22,23)
InChIKeyHDPLOTVFGCOVJV-UHFFFAOYSA-N
MW402.42 g/mol
LogP1.79
Rot. Bonds6

About N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 155530972) has the molecular formula C20H18N8O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
PubChem CID155530972
Molecular FormulaC20H18N8O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC NameN-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Cn2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)c1
InChIInChI=1S/C20H18N8O2/c1-3-16(30)24-13-6-4-5-12(7-13)9-28-20-17(19(21)22-11-23-20)18(26-28)15-8-14(10-29)27(2)25-15/h3-8,10-11H,1,9H2,2H3,(H,24,30)(H2,21,22,23)
InChIKeyHDPLOTVFGCOVJV-UHFFFAOYSA-N
XLogP1.79
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (CID 155530972) is N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Cn2nc(-c3cc(C=O)n(C)n3)c3c(N)ncnc32)c1.
What is the InChIKey of N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
The InChIKey is HDPLOTVFGCOVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O2/c1-3-16(30)24-13-6-4-5-12(7-13)9-28-20-17(19(21)22-11-23-20)18(26-28)15-8-14(10-29)27(2)25-15/h3-8,10-11H,1,9H2,2H3,(H,24,30)(H2,21,22,23).
What are the key properties of N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?
N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 402.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-amino-3-(5-formyl-1-methylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155530972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).