(E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide

C30H35N5O3 — CID 155168086

IUPAC(E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(CNC(=O)/C=C/CN3CCOCC3)cc2)cc1
InChIInChI=1S/C30H35N5O3/c1-21(30(37)32-28-19-27(33-34-28)26-12-13-26)23-8-10-25(11-9-23)24-6-4-22(5-7-24)20-31-29(36)3-2-14-35-15-17-38-18-16-35/h2-11,19,21,26H,12-18,20H2,1H3,(H,31,36)(H2,32,33,34,37)/b3-2+
InChIKeyDRWJDIBYCCYPCG-NSCUHMNNSA-N
MW513.64 g/mol
LogP4.20
Rot. Bonds10

About (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide

(E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 155168086) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide
PubChem CID155168086
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Name(E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(CNC(=O)/C=C/CN3CCOCC3)cc2)cc1
InChIInChI=1S/C30H35N5O3/c1-21(30(37)32-28-19-27(33-34-28)26-12-13-26)23-8-10-25(11-9-23)24-6-4-22(5-7-24)20-31-29(36)3-2-14-35-15-17-38-18-16-35/h2-11,19,21,26H,12-18,20H2,1H3,(H,31,36)(H2,32,33,34,37)/b3-2+
InChIKeyDRWJDIBYCCYPCG-NSCUHMNNSA-N
XLogP4.20
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide?
The IUPAC name of (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide (CID 155168086) is (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide?
The canonical SMILES for (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide is CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(CNC(=O)/C=C/CN3CCOCC3)cc2)cc1.
What is the InChIKey of (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is DRWJDIBYCCYPCG-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-21(30(37)32-28-19-27(33-34-28)26-12-13-26)23-8-10-25(11-9-23)24-6-4-22(5-7-24)20-31-29(36)3-2-14-35-15-17-38-18-16-35/h2-11,19,21,26H,12-18,20H2,1H3,(H,31,36)(H2,32,33,34,37)/b3-2+.
What are the key properties of (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 513.64 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]methyl]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 155168086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).