[3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol

C26H33N5O4 — CID 25014598

IUPAC[3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol
SMILESCOCCOc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H33N5O4/c1-19-4-5-20(18-32)14-24(19)30(2)25-6-7-27-26(29-25)28-21-15-22(31-8-10-34-11-9-31)17-23(16-21)35-13-12-33-3/h4-7,14-17,32H,8-13,18H2,1-3H3,(H,27,28,29)
InChIKeyKDAWFHLPLNJQER-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.65
Rot. Bonds10

About [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol

[3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol (PubChem CID 25014598) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol.

Molecular Properties

Compound Name[3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol
PubChem CID25014598
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name[3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol
SMILESCOCCOc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C26H33N5O4/c1-19-4-5-20(18-32)14-24(19)30(2)25-6-7-27-26(29-25)28-21-15-22(31-8-10-34-11-9-31)17-23(16-21)35-13-12-33-3/h4-7,14-17,32H,8-13,18H2,1-3H3,(H,27,28,29)
InChIKeyKDAWFHLPLNJQER-UHFFFAOYSA-N
XLogP3.65
TPSA92.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol?
The IUPAC name of [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol (CID 25014598) is [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol.
What is the SMILES notation for [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol?
The canonical SMILES for [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol is COCCOc1cc(Nc2nccc(N(C)c3cc(CO)ccc3C)n2)cc(N2CCOCC2)c1.
What is the InChIKey of [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol?
The InChIKey is KDAWFHLPLNJQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-19-4-5-20(18-32)14-24(19)30(2)25-6-7-27-26(29-25)28-21-15-22(31-8-10-34-11-9-31)17-23(16-21)35-13-12-33-3/h4-7,14-17,32H,8-13,18H2,1-3H3,(H,27,28,29).
What are the key properties of [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol?
[3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol has a molecular weight of 479.58 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[3-(2-methoxyethoxy)-5-morpholin-4-ylanilino]pyrimidin-4-yl]-methylamino]-4-methylphenyl]methanol is sourced from PubChem (CID 25014598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).