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

C29H33N5O3 — CID 155175708

IUPAC(E)-N-[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-morpholin-4-ylbut-2-enamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H33N5O3/c1-20(29(36)31-27-19-26(32-33-27)24-8-9-24)21-4-6-22(7-5-21)23-10-12-25(13-11-23)30-28(35)3-2-14-34-15-17-37-18-16-34/h2-7,10-13,19-20,24H,8-9,14-18H2,1H3,(H,30,35)(H2,31,32,33,36)/b3-2+
InChIKeyUDSBONMBGXRFLA-NSCUHMNNSA-N
MW499.62 g/mol
LogP4.52
Rot. Bonds9

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

(E)-N-[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-morpholin-4-ylbut-2-enamide (PubChem CID 155175708) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is (E)-N-[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-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]-4-morpholin-4-ylbut-2-enamide
PubChem CID155175708
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name(E)-N-[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-morpholin-4-ylbut-2-enamide
SMILESCC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)cc2)cc1
InChIInChI=1S/C29H33N5O3/c1-20(29(36)31-27-19-26(32-33-27)24-8-9-24)21-4-6-22(7-5-21)23-10-12-25(13-11-23)30-28(35)3-2-14-34-15-17-37-18-16-34/h2-7,10-13,19-20,24H,8-9,14-18H2,1H3,(H,30,35)(H2,31,32,33,36)/b3-2+
InChIKeyUDSBONMBGXRFLA-NSCUHMNNSA-N
XLogP4.52
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-N-[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-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]-4-morpholin-4-ylbut-2-enamide (CID 155175708) is (E)-N-[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-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]-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]-4-morpholin-4-ylbut-2-enamide is CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=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]-4-morpholin-4-ylbut-2-enamide?
The InChIKey is UDSBONMBGXRFLA-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-20(29(36)31-27-19-26(32-33-27)24-8-9-24)21-4-6-22(7-5-21)23-10-12-25(13-11-23)30-28(35)3-2-14-34-15-17-37-18-16-34/h2-7,10-13,19-20,24H,8-9,14-18H2,1H3,(H,30,35)(H2,31,32,33,36)/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]-4-morpholin-4-ylbut-2-enamide?
(E)-N-[4-[4-[1-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-oxopropan-2-yl]phenyl]phenyl]-4-morpholin-4-ylbut-2-enamide has a molecular weight of 499.62 g/mol, XLogP of 4.52, 9 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]-4-morpholin-4-ylbut-2-enamide is sourced from PubChem (CID 155175708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).