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

C30H35N7O2 — CID 165146639

IUPAC(E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
SMILESCc1ccccc1Nc1ncc(Oc2cccc(NC(=O)/C=C/CN3CCN(C(C)C)CC3)c2)n2cncc12
InChIInChI=1S/C30H35N7O2/c1-22(2)36-16-14-35(15-17-36)13-7-12-28(38)33-24-9-6-10-25(18-24)39-29-20-32-30(27-19-31-21-37(27)29)34-26-11-5-4-8-23(26)3/h4-12,18-22H,13-17H2,1-3H3,(H,32,34)(H,33,38)/b12-7+
InChIKeyHYUORISRTIURGZ-KPKJPENVSA-N
MW525.66 g/mol
LogP5.09
Rot. Bonds9

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

(E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide (PubChem CID 165146639) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is (E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
PubChem CID165146639
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name(E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
SMILESCc1ccccc1Nc1ncc(Oc2cccc(NC(=O)/C=C/CN3CCN(C(C)C)CC3)c2)n2cncc12
InChIInChI=1S/C30H35N7O2/c1-22(2)36-16-14-35(15-17-36)13-7-12-28(38)33-24-9-6-10-25(18-24)39-29-20-32-30(27-19-31-21-37(27)29)34-26-11-5-4-8-23(26)3/h4-12,18-22H,13-17H2,1-3H3,(H,32,34)(H,33,38)/b12-7+
InChIKeyHYUORISRTIURGZ-KPKJPENVSA-N
XLogP5.09
TPSA87.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide with MolForge

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Related Compounds

(E)-4-(dimethylamino)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]phenyl]but-2-enamide
CID 165146690
(E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol
CID 144587219
(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
CID 143794355
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 71302224
[3-[[(E)-4-(4-hydroxypiperidin-1-yl)but-2-enoyl]amino]phenyl] N-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]carbamate
CID 135203774
(E)-N-[3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxyphenyl]-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enamide
CID 146827288
(E)-4-(4-acetylpiperazin-1-yl)-N-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 121371233
N-(3-fluorophenyl)-2-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 60513033
(2S)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methoxyphenyl)propanamide
CID 9268335
(E)-N-[3-[2-(methylamino)ethoxy]phenyl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enamide
CID 166276681
2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
1-[2-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxyphenyl)urea
CID 118781218

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (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) is (E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide is Cc1ccccc1Nc1ncc(Oc2cccc(NC(=O)/C=C/CN3CCN(C(C)C)CC3)c2)n2cncc12.
What is the InChIKey of (E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide?
The InChIKey is HYUORISRTIURGZ-KPKJPENVSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-22(2)36-16-14-35(15-17-36)13-7-12-28(38)33-24-9-6-10-25(18-24)39-29-20-32-30(27-19-31-21-37(27)29)34-26-11-5-4-8-23(26)3/h4-12,18-22H,13-17H2,1-3H3,(H,32,34)(H,33,38)/b12-7+.
What are the key properties of (E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide?
(E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide has a molecular weight of 525.66 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[8-(2-methylanilino)imidazo[1,5-a]pyrazin-5-yl]oxyphenyl]-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 165146639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).