2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

C26H31N7O3 — CID 123207522

IUPAC2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILES[H]/N=C/c1cc(Nc2cc(N3CCOCC3)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1N
InChIInChI=1S/C26H31N7O3/c1-17(2)29-25(34)16-36-21-5-3-4-18(13-21)26-31-23(14-24(32-26)33-8-10-35-11-9-33)30-20-6-7-22(28)19(12-20)15-27/h3-7,12-15,17,27H,8-11,16,28H2,1-2H3,(H,29,34)(H,30,31,32)/b27-15+
InChIKeyGODARWAPUPXJEY-JFLMPSFJSA-N
MW489.58 g/mol
LogP3.21
Rot. Bonds9

About 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 123207522) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID123207522
Molecular FormulaC26H31N7O3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILES[H]/N=C/c1cc(Nc2cc(N3CCOCC3)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1N
InChIInChI=1S/C26H31N7O3/c1-17(2)29-25(34)16-36-21-5-3-4-18(13-21)26-31-23(14-24(32-26)33-8-10-35-11-9-33)30-20-6-7-22(28)19(12-20)15-27/h3-7,12-15,17,27H,8-11,16,28H2,1-2H3,(H,29,34)(H,30,31,32)/b27-15+
InChIKeyGODARWAPUPXJEY-JFLMPSFJSA-N
XLogP3.21
TPSA138.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123151554
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 144945034
2-methanimidoyl-4-N-[2-morpholin-4-yl-6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzene-1,4-diamine
CID 162561383
2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123854750
2-[3-[4-(diethylamino)-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 167297965
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-phenoxyacetamide
CID 122297260
2-[3-[4-(1H-indazol-5-ylamino)-6-methylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 118334773
N-(3,4-dimethoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880581
2-[3-[4-[2-(dimethylamino)ethyl-methylamino]-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 90095162
N-[3-[4-(4-amino-3-methanimidoylanilino)quinazolin-2-yl]phenyl]morpholine-4-carboxamide
CID 123568175
6-morpholin-4-yl-2-phenyl-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112880558
methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 123207522) is 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is [H]/N=C/c1cc(Nc2cc(N3CCOCC3)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)ccc1N.
What is the InChIKey of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is GODARWAPUPXJEY-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-17(2)29-25(34)16-36-21-5-3-4-18(13-21)26-31-23(14-24(32-26)33-8-10-35-11-9-33)30-20-6-7-22(28)19(12-20)15-27/h3-7,12-15,17,27H,8-11,16,28H2,1-2H3,(H,29,34)(H,30,31,32)/b27-15+.
What are the key properties of 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 489.58 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-amino-3-methanimidoylanilino)-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 123207522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).