1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione

C26H25N5O3 — CID 11294005

IUPAC1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione
SMILESNc1ccc(CN2C(=O)C(Nc3ccc(N4CCOCC4)cc3)=C(c3ccccc3)C2=O)cn1
InChIInChI=1S/C26H25N5O3/c27-22-11-6-18(16-28-22)17-31-25(32)23(19-4-2-1-3-5-19)24(26(31)33)29-20-7-9-21(10-8-20)30-12-14-34-15-13-30/h1-11,16,29H,12-15,17H2,(H2,27,28)
InChIKeyJDHWLVUZCIEPGC-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.89
Rot. Bonds6

About 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione

1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione (PubChem CID 11294005) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione
PubChem CID11294005
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione
SMILESNc1ccc(CN2C(=O)C(Nc3ccc(N4CCOCC4)cc3)=C(c3ccccc3)C2=O)cn1
InChIInChI=1S/C26H25N5O3/c27-22-11-6-18(16-28-22)17-31-25(32)23(19-4-2-1-3-5-19)24(26(31)33)29-20-7-9-21(10-8-20)30-12-14-34-15-13-30/h1-11,16,29H,12-15,17H2,(H2,27,28)
InChIKeyJDHWLVUZCIEPGC-UHFFFAOYSA-N
XLogP2.89
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

XL019
CID 57990869
(2r)-N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]pyrrolidine-2-Carboxamide
CID 57991377
3-Pyridinecarboxamide, 2-(4-morpholinyl)-N-phenyl-
CID 714698
N-(4-morpholin-4-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10000408
11-[2-(2-Morpholin-4-ylmethyl-piperidin-1-yl)-acetyl]-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one
CID 13578553
N-(2-aminophenyl)-6-(3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl)nicotinamide
CID 16662757
4-(2-(4-Morpholinophenylamino)pyrimidin-4-yl)benzamide
CID 25061438
3-Amino-n-phenyl-6-(4-(piperidine-1-carbonyl)phenyl)pyrazine-2-carboxamide
CID 52937553
(2S)-N-[4-(2-{[4-(Morpholin-4-YL)phenyl]amino}pyrimidin-4-YL)phenyl]pyrrolidine-2-carboxamide
CID 57990770
(2R)-1-methyl-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 57991389
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-morpholino-methanone
CID 72711191
US10086000, Example 68
CID 121383387

Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione (CID 11294005) is 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione is Nc1ccc(CN2C(=O)C(Nc3ccc(N4CCOCC4)cc3)=C(c3ccccc3)C2=O)cn1.
What is the InChIKey of 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione?
The InChIKey is JDHWLVUZCIEPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c27-22-11-6-18(16-28-22)17-31-25(32)23(19-4-2-1-3-5-19)24(26(31)33)29-20-7-9-21(10-8-20)30-12-14-34-15-13-30/h1-11,16,29H,12-15,17H2,(H2,27,28).
What are the key properties of 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione?
1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione has a molecular weight of 455.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-3-pyridinyl)methyl]-3-(4-morpholin-4-ylanilino)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 11294005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).