(2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

C22H30N4O3 — CID 154567592

IUPAC(2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(c3ncnc(Oc4cccnc4C)c3C)CC2)O1
InChIInChI=1S/C22H30N4O3/c1-4-18-12-17(27)13-22(29-18)7-10-26(11-8-22)20-15(2)21(25-14-24-20)28-19-6-5-9-23-16(19)3/h5-6,9,14,17-18,27H,4,7-8,10-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyGNWKDLWTBPEFTD-MSOLQXFVSA-N
MW398.51 g/mol
LogP3.57
Rot. Bonds4

About (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

(2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 154567592) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID154567592
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCC[C@H]1C[C@@H](O)CC2(CCN(c3ncnc(Oc4cccnc4C)c3C)CC2)O1
InChIInChI=1S/C22H30N4O3/c1-4-18-12-17(27)13-22(29-18)7-10-26(11-8-22)20-15(2)21(25-14-24-20)28-19-6-5-9-23-16(19)3/h5-6,9,14,17-18,27H,4,7-8,10-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyGNWKDLWTBPEFTD-MSOLQXFVSA-N
XLogP3.57
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 154567592) is (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is CC[C@H]1C[C@@H](O)CC2(CCN(c3ncnc(Oc4cccnc4C)c3C)CC2)O1.
What is the InChIKey of (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is GNWKDLWTBPEFTD-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-18-12-17(27)13-22(29-18)7-10-26(11-8-22)20-15(2)21(25-14-24-20)28-19-6-5-9-23-16(19)3/h5-6,9,14,17-18,27H,4,7-8,10-13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 398.51 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethyl-9-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 154567592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).