1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

C19H27N5O3 — CID 135098899

IUPAC1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESCO[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C19H27N5O3/c1-13-9-16(27-22-13)10-14-11-24(12-17(14)26-2)19-20-6-3-18(21-19)23-7-4-15(25)5-8-23/h3,6,9,14-15,17,25H,4-5,7-8,10-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyWIWHZYQGLVHCPY-PBHICJAKSA-N
MW373.46 g/mol
LogP1.43
Rot. Bonds5

About 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol

1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 135098899) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
PubChem CID135098899
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESCO[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C19H27N5O3/c1-13-9-16(27-22-13)10-14-11-24(12-17(14)26-2)19-20-6-3-18(21-19)23-7-4-15(25)5-8-23/h3,6,9,14-15,17,25H,4-5,7-8,10-12H2,1-2H3/t14-,17+/m1/s1
InChIKeyWIWHZYQGLVHCPY-PBHICJAKSA-N
XLogP1.43
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol (CID 135098899) is 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is CO[C@H]1CN(c2nccc(N3CCC(O)CC3)n2)C[C@H]1Cc1cc(C)no1.
What is the InChIKey of 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is WIWHZYQGLVHCPY-PBHICJAKSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-13-9-16(27-22-13)10-14-11-24(12-17(14)26-2)19-20-6-3-18(21-19)23-7-4-15(25)5-8-23/h3,6,9,14-15,17,25H,4-5,7-8,10-12H2,1-2H3/t14-,17+/m1/s1.
What are the key properties of 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol?
1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 373.46 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 135098899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).