2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol

C25H31N5O3 — CID 24822519

IUPAC2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESOC(CNc1ccnc(Nc2cccc(OCCCN3CCOCC3)c2)n1)c1ccccc1
InChIInChI=1S/C25H31N5O3/c31-23(20-6-2-1-3-7-20)19-27-24-10-11-26-25(29-24)28-21-8-4-9-22(18-21)33-15-5-12-30-13-16-32-17-14-30/h1-4,6-11,18,23,31H,5,12-17,19H2,(H2,26,27,28,29)
InChIKeyJQCBGQWPNZZHPN-UHFFFAOYSA-N
MW449.56 g/mol
LogP3.47
Rot. Bonds11

About 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol

2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol (PubChem CID 24822519) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
PubChem CID24822519
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
SMILESOC(CNc1ccnc(Nc2cccc(OCCCN3CCOCC3)c2)n1)c1ccccc1
InChIInChI=1S/C25H31N5O3/c31-23(20-6-2-1-3-7-20)19-27-24-10-11-26-25(29-24)28-21-8-4-9-22(18-21)33-15-5-12-30-13-16-32-17-14-30/h1-4,6-11,18,23,31H,5,12-17,19H2,(H2,26,27,28,29)
InChIKeyJQCBGQWPNZZHPN-UHFFFAOYSA-N
XLogP3.47
TPSA91.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The IUPAC name of 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol (CID 24822519) is 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol is OC(CNc1ccnc(Nc2cccc(OCCCN3CCOCC3)c2)n1)c1ccccc1.
What is the InChIKey of 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
The InChIKey is JQCBGQWPNZZHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c31-23(20-6-2-1-3-7-20)19-27-24-10-11-26-25(29-24)28-21-8-4-9-22(18-21)33-15-5-12-30-13-16-32-17-14-30/h1-4,6-11,18,23,31H,5,12-17,19H2,(H2,26,27,28,29).
What are the key properties of 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol?
2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol has a molecular weight of 449.56 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol is sourced from PubChem (CID 24822519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).