(E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide

C25H26N6O — CID 165146690

IUPAC(E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide
SMILESCc1ccccc1Nc1ncc(-c2cccc(NC(=O)/C=C/CN(C)C)c2)n2cncc12
InChIInChI=1S/C25H26N6O/c1-18-8-4-5-11-21(18)29-25-23-15-26-17-31(23)22(16-27-25)19-9-6-10-20(14-19)28-24(32)12-7-13-30(2)3/h4-12,14-17H,13H2,1-3H3,(H,27,29)(H,28,32)/b12-7+
InChIKeyUNPFUTCUNHRXHW-KPKJPENVSA-N
MW426.52 g/mol
LogP4.50
Rot. Bonds7

About (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide (PubChem CID 165146690) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide
PubChem CID165146690
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name(E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide
SMILESCc1ccccc1Nc1ncc(-c2cccc(NC(=O)/C=C/CN(C)C)c2)n2cncc12
InChIInChI=1S/C25H26N6O/c1-18-8-4-5-11-21(18)29-25-23-15-26-17-31(23)22(16-27-25)19-9-6-10-20(14-19)28-24(32)12-7-13-30(2)3/h4-12,14-17H,13H2,1-3H3,(H,27,29)(H,28,32)/b12-7+
InChIKeyUNPFUTCUNHRXHW-KPKJPENVSA-N
XLogP4.50
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
CID 165146639
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 157246719
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
(E)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25123232
(E)-4-(dimethylamino)-N-(6-methyl-3-pyridinyl)but-2-enamide
CID 153303846
(E)-4-(dimethylamino)-N-[4-(5-fluoro-2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide
CID 57392910
CID 88567720
CID 88567720
(E)-4-(dimethylamino)-N-[3-[4-[3-methyl-4-([1,2,4]triazolo[4,3-c]pyrimidin-7-yloxy)anilino]quinazolin-6-yl]phenyl]but-2-enamide
CID 137376582

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide (CID 165146690) is (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide is Cc1ccccc1Nc1ncc(-c2cccc(NC(=O)/C=C/CN(C)C)c2)n2cncc12.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide?
The InChIKey is UNPFUTCUNHRXHW-KPKJPENVSA-N. The full InChI is InChI=1S/C25H26N6O/c1-18-8-4-5-11-21(18)29-25-23-15-26-17-31(23)22(16-27-25)19-9-6-10-20(14-19)28-24(32)12-7-13-30(2)3/h4-12,14-17H,13H2,1-3H3,(H,27,29)(H,28,32)/b12-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide has a molecular weight of 426.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide is sourced from PubChem (CID 165146690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).