2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide

C22H24N6O3 — CID 117077407

IUPAC2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccccc1C(N)=O
InChIInChI=1S/C22H24N6O3/c1-30-19-14-24-22(27-21(19)26-18-5-3-2-4-17(18)20(23)29)25-15-6-8-16(9-7-15)28-10-12-31-13-11-28/h2-9,14H,10-13H2,1H3,(H2,23,29)(H2,24,25,26,27)
InChIKeyXRJQJQCDDXGOOP-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.91
Rot. Bonds7

About 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide

2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (PubChem CID 117077407) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
PubChem CID117077407
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccccc1C(N)=O
InChIInChI=1S/C22H24N6O3/c1-30-19-14-24-22(27-21(19)26-18-5-3-2-4-17(18)20(23)29)25-15-6-8-16(9-7-15)28-10-12-31-13-11-28/h2-9,14H,10-13H2,1H3,(H2,23,29)(H2,24,25,26,27)
InChIKeyXRJQJQCDDXGOOP-UHFFFAOYSA-N
XLogP2.91
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide
CID 90667141
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
4-[(2-chlorophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 44561554
N-(2-carbamoylphenyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
CID 155549553
2-[[5-chloro-2-(3-fluoro-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methoxybenzamide
CID 172553198
methyl 2-[[5-(aminomethyl)-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propanoate
CID 118626972
N-[2-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]cyclopropanecarboxamide
CID 24997391
2-(4-morpholin-4-ylanilino)-4-[(2-nitrophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561582
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
N-[3-[5-anilino-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]-4-methoxyphenyl]prop-2-enamide
CID 118361750

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide (CID 117077407) is 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is COc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
The InChIKey is XRJQJQCDDXGOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-30-19-14-24-22(27-21(19)26-18-5-3-2-4-17(18)20(23)29)25-15-6-8-16(9-7-15)28-10-12-31-13-11-28/h2-9,14H,10-13H2,1H3,(H2,23,29)(H2,24,25,26,27).
What are the key properties of 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide?
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide has a molecular weight of 420.47 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 117077407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).