[3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone

C28H34N6O4 — CID 25015412

IUPAC[3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(C(=O)N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H34N6O4/c1-20-3-4-21(19-35)15-25(20)32(2)26-5-6-29-28(31-26)30-23-16-22(27(36)34-9-13-38-14-10-34)17-24(18-23)33-7-11-37-12-8-33/h3-6,15-18,35H,7-14,19H2,1-2H3,(H,29,30,31)
InChIKeyGDSMXJSCOHGIGX-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.10
Rot. Bonds7

About [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone

[3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone (PubChem CID 25015412) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone
PubChem CID25015412
Molecular FormulaC28H34N6O4
Molecular Weight518.62 g/mol
Exact Mass518.26
IUPAC Name[3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(C(=O)N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H34N6O4/c1-20-3-4-21(19-35)15-25(20)32(2)26-5-6-29-28(31-26)30-23-16-22(27(36)34-9-13-38-14-10-34)17-24(18-23)33-7-11-37-12-8-33/h3-6,15-18,35H,7-14,19H2,1-2H3,(H,29,30,31)
InChIKeyGDSMXJSCOHGIGX-UHFFFAOYSA-N
XLogP3.10
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone (CID 25015412) is [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone is Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(C(=O)N3CCOCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone?
The InChIKey is GDSMXJSCOHGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-20-3-4-21(19-35)15-25(20)32(2)26-5-6-29-28(31-26)30-23-16-22(27(36)34-9-13-38-14-10-34)17-24(18-23)33-7-11-37-12-8-33/h3-6,15-18,35H,7-14,19H2,1-2H3,(H,29,30,31).
What are the key properties of [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone?
[3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone has a molecular weight of 518.62 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[5-(hydroxymethyl)-N,2-dimethylanilino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25015412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).