(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide

C19H23N5O — CID 25263224

IUPAC(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide
SMILESCN1CCCN(c2cncc(-c3cccc(/C=C/C(N)=O)c3)n2)CC1
InChIInChI=1S/C19H23N5O/c1-23-8-3-9-24(11-10-23)19-14-21-13-17(22-19)16-5-2-4-15(12-16)6-7-18(20)25/h2,4-7,12-14H,3,8-11H2,1H3,(H2,20,25)/b7-6+
InChIKeyQQYNGYCPUGWHFT-VOTSOKGWSA-N
MW337.43 g/mol
LogP1.78
Rot. Bonds4

About (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide

(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide (PubChem CID 25263224) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide
PubChem CID25263224
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide
SMILESCN1CCCN(c2cncc(-c3cccc(/C=C/C(N)=O)c3)n2)CC1
InChIInChI=1S/C19H23N5O/c1-23-8-3-9-24(11-10-23)19-14-21-13-17(22-19)16-5-2-4-15(12-16)6-7-18(20)25/h2,4-7,12-14H,3,8-11H2,1H3,(H2,20,25)/b7-6+
InChIKeyQQYNGYCPUGWHFT-VOTSOKGWSA-N
XLogP1.78
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Asp-5854
CID 24810000
(5Z)-5-[[3-[6-[(4-aminocyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 57342345
N5,N11-Diethyl-10-methyl-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
CID 453354
Dipyridodiazepinone deriv. 8
CID 463137
(2E)-3-(3-{6-[(4-aminocyclohexyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24737654
Pim-IN-2
CID 24811474
(2E)-3-(3-{6-[(4-aminobutyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811585
(2E)-3-[3-(6-{[3-(dimethylamino)propyl]amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811587
(2E)-3-(3-{6-[(2-aminoethyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811590
(2E)-3-(3-{6-[(3-aminopropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811592
(2E)-3-[3-(6-{[3-(dimethylamino)propyl](methyl)amino}pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 24811687
(2E)-3-(3-{6-[(3-methoxypropyl)amino]pyrazin-2-yl}phenyl)prop-2-enoic acid
CID 24811691

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide (CID 25263224) is (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide is CN1CCCN(c2cncc(-c3cccc(/C=C/C(N)=O)c3)n2)CC1.
What is the InChIKey of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide?
The InChIKey is QQYNGYCPUGWHFT-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H23N5O/c1-23-8-3-9-24(11-10-23)19-14-21-13-17(22-19)16-5-2-4-15(12-16)6-7-18(20)25/h2,4-7,12-14H,3,8-11H2,1H3,(H2,20,25)/b7-6+.
What are the key properties of (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide?
(E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide has a molecular weight of 337.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 25263224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).