(Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide

C49H37N5O3 — CID 99690618

IUPAC(Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C\c1ccccc1)Nc1ccc(-c2cc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)nc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C49H37N5O3/c55-46(31-16-35-10-4-1-5-11-35)50-41-25-19-38(20-26-41)44-34-45(39-21-27-42(28-22-39)51-47(56)32-17-36-12-6-2-7-13-36)54-49(53-44)40-23-29-43(30-24-40)52-48(57)33-18-37-14-8-3-9-15-37/h1-34H,(H,50,55)(H,51,56)(H,52,57)/b31-16-,32-17+,33-18+
InChIKeyDAJKAUJNOFZHCG-KBUHGOPMSA-N
MW743.87 g/mol
LogP10.43
Rot. Bonds12

About (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide

(Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide (PubChem CID 99690618) has the molecular formula C49H37N5O3 and a molecular weight of 743.87 g/mol. Its IUPAC name is (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide
PubChem CID99690618
Molecular FormulaC49H37N5O3
Molecular Weight743.87 g/mol
Exact Mass743.29
IUPAC Name(Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C\c1ccccc1)Nc1ccc(-c2cc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)nc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C49H37N5O3/c55-46(31-16-35-10-4-1-5-11-35)50-41-25-19-38(20-26-41)44-34-45(39-21-27-42(28-22-39)51-47(56)32-17-36-12-6-2-7-13-36)54-49(53-44)40-23-29-43(30-24-40)52-48(57)33-18-37-14-8-3-9-15-37/h1-34H,(H,50,55)(H,51,56)(H,52,57)/b31-16-,32-17+,33-18+
InChIKeyDAJKAUJNOFZHCG-KBUHGOPMSA-N
XLogP10.43
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 510.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
3-phenyl-N-[4-(pyridine-4-carbonyl)phenyl]prop-2-enamide
CID 3825702
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
3-phenyl-N-quinolin-3-ylprop-2-enamide
CID 4000416
(E)-N-(2H-benzotriazol-5-yl)-3-phenylprop-2-enamide
CID 22614183
(E)-N-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-3-phenylprop-2-enamide
CID 102460927
(E)-3-(4-acetamidophenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 134056288
N-[4-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 23856573
(E)-3-phenyl-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 17102397
(E)-N-[4-(chloromethyl)phenyl]-3-phenylprop-2-enamide
CID 11231080
[4-(3-phenylprop-2-enoylamino)phenyl] 3-phenylprop-2-enoate
CID 1234500
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide (CID 99690618) is (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide is O=C(/C=C\c1ccccc1)Nc1ccc(-c2cc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)nc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3)n2)cc1.
What is the InChIKey of (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is DAJKAUJNOFZHCG-KBUHGOPMSA-N. The full InChI is InChI=1S/C49H37N5O3/c55-46(31-16-35-10-4-1-5-11-35)50-41-25-19-38(20-26-41)44-34-45(39-21-27-42(28-22-39)51-47(56)32-17-36-12-6-2-7-13-36)54-49(53-44)40-23-29-43(30-24-40)52-48(57)33-18-37-14-8-3-9-15-37/h1-34H,(H,50,55)(H,51,56)(H,52,57)/b31-16-,32-17+,33-18+.
What are the key properties of (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide?
(Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 743.87 g/mol, XLogP of 10.43, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[2,6-bis[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]pyrimidin-4-yl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 99690618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).