(E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide

C24H25N7O2 — CID 73291830

IUPAC(E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnn3ccccc23)n1
InChIInChI=1S/C24H25N7O2/c1-30(2)13-6-8-23(32)27-17-9-10-22(33-3)20(15-17)29-24-25-12-11-19(28-24)18-16-26-31-14-5-4-7-21(18)31/h4-12,14-16H,13H2,1-3H3,(H,27,32)(H,25,28,29)/b8-6+
InChIKeyLCDZZELKQHAKCK-SOFGYWHQSA-N
MW443.51 g/mol
LogP3.60
Rot. Bonds8

About (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide (PubChem CID 73291830) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide
PubChem CID73291830
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name(E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnn3ccccc23)n1
InChIInChI=1S/C24H25N7O2/c1-30(2)13-6-8-23(32)27-17-9-10-22(33-3)20(15-17)29-24-25-12-11-19(28-24)18-16-26-31-14-5-4-7-21(18)31/h4-12,14-16H,13H2,1-3H3,(H,27,32)(H,25,28,29)/b8-6+
InChIKeyLCDZZELKQHAKCK-SOFGYWHQSA-N
XLogP3.60
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
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 (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide (CID 73291830) is (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide is COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnn3ccccc23)n1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide?
The InChIKey is LCDZZELKQHAKCK-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-30(2)13-6-8-23(32)27-17-9-10-22(33-3)20(15-17)29-24-25-12-11-19(28-24)18-16-26-31-14-5-4-7-21(18)31/h4-12,14-16H,13H2,1-3H3,(H,27,32)(H,25,28,29)/b8-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide has a molecular weight of 443.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-methoxy-3-[(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide is sourced from PubChem (CID 73291830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).