1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol

C28H36N6O3 — CID 25015027

IUPAC1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol
SMILESCc1ccc(C(C)O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H36N6O3/c1-20-4-5-22(21(2)35)16-26(20)32(3)27-6-7-29-28(31-27)30-23-17-24(33-8-12-36-13-9-33)19-25(18-23)34-10-14-37-15-11-34/h4-7,16-19,21,35H,8-15H2,1-3H3,(H,29,30,31)
InChIKeyBGDBURMJOLMENX-UHFFFAOYSA-N
MW504.64 g/mol
LogP4.02
Rot. Bonds7

About 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol

1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol (PubChem CID 25015027) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol
PubChem CID25015027
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol
SMILESCc1ccc(C(C)O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1
InChIInChI=1S/C28H36N6O3/c1-20-4-5-22(21(2)35)16-26(20)32(3)27-6-7-29-28(31-27)30-23-17-24(33-8-12-36-13-9-33)19-25(18-23)34-10-14-37-15-11-34/h4-7,16-19,21,35H,8-15H2,1-3H3,(H,29,30,31)
InChIKeyBGDBURMJOLMENX-UHFFFAOYSA-N
XLogP4.02
TPSA86.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol?
The IUPAC name of 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol (CID 25015027) is 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol.
What is the SMILES notation for 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol?
The canonical SMILES for 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol is Cc1ccc(C(C)O)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1.
What is the InChIKey of 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol?
The InChIKey is BGDBURMJOLMENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-20-4-5-22(21(2)35)16-26(20)32(3)27-6-7-29-28(31-27)30-23-17-24(33-8-12-36-13-9-33)19-25(18-23)34-10-14-37-15-11-34/h4-7,16-19,21,35H,8-15H2,1-3H3,(H,29,30,31).
What are the key properties of 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol?
1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol has a molecular weight of 504.64 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(3,5-dimorpholin-4-ylanilino)pyrimidin-4-yl]-methylamino]-4-methylphenyl]ethanol is sourced from PubChem (CID 25015027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).