3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

C36H32N8O2 — CID 76516571

IUPAC3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCN(C)CC=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
InChIInChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)
InChIKeyOCZDPFMSAKKNRH-UHFFFAOYSA-N
MW608.71 g/mol
LogP6.51
Rot. Bonds10

About 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide

3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 76516571) has the molecular formula C36H32N8O2 and a molecular weight of 608.71 g/mol. Its IUPAC name is 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID76516571
Molecular FormulaC36H32N8O2
Molecular Weight608.71 g/mol
Exact Mass608.26
IUPAC Name3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCN(C)CC=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
InChIInChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41)
InChIKeyOCZDPFMSAKKNRH-UHFFFAOYSA-N
XLogP6.51
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide (CID 76516571) is 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is CN(C)CC=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1.
What is the InChIKey of 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is OCZDPFMSAKKNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8O2/c1-43(2)22-9-15-32(45)38-29-13-8-12-26(24-29)35(46)39-27-16-18-28(19-17-27)40-36-37-21-20-30(41-36)33-31-14-6-7-23-44(31)42-34(33)25-10-4-3-5-11-25/h3-21,23-24H,22H2,1-2H3,(H,38,45)(H,39,46)(H,37,40,41).
What are the key properties of 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide?
3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 608.71 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)but-2-enoylamino]-N-[4-[[4-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 76516571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).