3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide

C27H27N7O3 — CID 71451980

IUPAC3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(OC)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H27N7O3/c1-3-22(35)33-13-5-8-20(15-33)34-26-23(25(28)29-16-30-26)24(32-34)17-6-4-7-18(14-17)27(36)31-19-9-11-21(37-2)12-10-19/h3-4,6-7,9-12,14,16,20H,1,5,8,13,15H2,2H3,(H,31,36)(H2,28,29,30)/t20-/m1/s1
InChIKeyCIDQZVZVLUPTEZ-HXUWFJFHSA-N
MW497.56 g/mol
LogP3.69
Rot. Bonds6

About 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide (PubChem CID 71451980) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide
PubChem CID71451980
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(OC)cc4)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C27H27N7O3/c1-3-22(35)33-13-5-8-20(15-33)34-26-23(25(28)29-16-30-26)24(32-34)17-6-4-7-18(14-17)27(36)31-19-9-11-21(37-2)12-10-19/h3-4,6-7,9-12,14,16,20H,1,5,8,13,15H2,2H3,(H,31,36)(H2,28,29,30)/t20-/m1/s1
InChIKeyCIDQZVZVLUPTEZ-HXUWFJFHSA-N
XLogP3.69
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide (CID 71451980) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(OC)cc4)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide?
The InChIKey is CIDQZVZVLUPTEZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-3-22(35)33-13-5-8-20(15-33)34-26-23(25(28)29-16-30-26)24(32-34)17-6-4-7-18(14-17)27(36)31-19-9-11-21(37-2)12-10-19/h3-4,6-7,9-12,14,16,20H,1,5,8,13,15H2,2H3,(H,31,36)(H2,28,29,30)/t20-/m1/s1.
What are the key properties of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide?
3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide has a molecular weight of 497.56 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 71451980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).