(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol

C22H33N5O4 — CID 129456919

IUPAC(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
SMILESCNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCCOCCO)cc3)C2)ncn1
InChIInChI=1S/C22H33N5O4/c1-23-20-13-21(26-17-25-20)27-8-2-7-22(29,16-27)15-24-14-18-3-5-19(6-4-18)31-12-11-30-10-9-28/h3-6,13,17,24,28-29H,2,7-12,14-16H2,1H3,(H,23,25,26)/t22-/m1/s1
InChIKeyNLYJSXFVRLVTFZ-JOCHJYFZSA-N
MW431.54 g/mol
LogP1.03
Rot. Bonds12

About (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol

(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 129456919) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
PubChem CID129456919
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
SMILESCNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCCOCCO)cc3)C2)ncn1
InChIInChI=1S/C22H33N5O4/c1-23-20-13-21(26-17-25-20)27-8-2-7-22(29,16-27)15-24-14-18-3-5-19(6-4-18)31-12-11-30-10-9-28/h3-6,13,17,24,28-29H,2,7-12,14-16H2,1H3,(H,23,25,26)/t22-/m1/s1
InChIKeyNLYJSXFVRLVTFZ-JOCHJYFZSA-N
XLogP1.03
TPSA112.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.03
H-Bond Donors ≤ 54
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 (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol (CID 129456919) is (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol is CNc1cc(N2CCC[C@@](O)(CNCc3ccc(OCCOCCO)cc3)C2)ncn1.
What is the InChIKey of (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is NLYJSXFVRLVTFZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-23-20-13-21(26-17-25-20)27-8-2-7-22(29,16-27)15-24-14-18-3-5-19(6-4-18)31-12-11-30-10-9-28/h3-6,13,17,24,28-29H,2,7-12,14-16H2,1H3,(H,23,25,26)/t22-/m1/s1.
What are the key properties of (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol?
(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 431.54 g/mol, XLogP of 1.03, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 129456919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).