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

C25H27N7O2 — CID 73291832

IUPAC(E)-4-(dimethylamino)-N-[4-methoxy-3-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(C)c(-c2cnn3ccccc23)n1
InChIInChI=1S/C25H27N7O2/c1-17-15-26-25(30-24(17)19-16-27-32-13-6-5-8-21(19)32)29-20-14-18(10-11-22(20)34-4)28-23(33)9-7-12-31(2)3/h5-11,13-16H,12H2,1-4H3,(H,28,33)(H,26,29,30)/b9-7+
InChIKeyQWVDOEJGSQMFKO-VQHVLOKHSA-N
MW457.54 g/mol
LogP3.91
Rot. Bonds8

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

(E)-4-(dimethylamino)-N-[4-methoxy-3-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide (PubChem CID 73291832) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-methoxy-3-[(5-methyl-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-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide
PubChem CID73291832
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name(E)-4-(dimethylamino)-N-[4-methoxy-3-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(C)c(-c2cnn3ccccc23)n1
InChIInChI=1S/C25H27N7O2/c1-17-15-26-25(30-24(17)19-16-27-32-13-6-5-8-21(19)32)29-20-14-18(10-11-22(20)34-4)28-23(33)9-7-12-31(2)3/h5-11,13-16H,12H2,1-4H3,(H,28,33)(H,26,29,30)/b9-7+
InChIKeyQWVDOEJGSQMFKO-VQHVLOKHSA-N
XLogP3.91
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.91
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-[(5-methyl-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-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide (CID 73291832) is (E)-4-(dimethylamino)-N-[4-methoxy-3-[(5-methyl-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-[(5-methyl-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-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide is COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(C)c(-c2cnn3ccccc23)n1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-methoxy-3-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide?
The InChIKey is QWVDOEJGSQMFKO-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-17-15-26-25(30-24(17)19-16-27-32-13-6-5-8-21(19)32)29-20-14-18(10-11-22(20)34-4)28-23(33)9-7-12-31(2)3/h5-11,13-16H,12H2,1-4H3,(H,28,33)(H,26,29,30)/b9-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-methoxy-3-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-methoxy-3-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide has a molecular weight of 457.54 g/mol, XLogP of 3.91, 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-[(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]phenyl]but-2-enamide is sourced from PubChem (CID 73291832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).