1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C18H27N5O3 — CID 126432923

IUPAC1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc([C@H]3CCOC3)nc(N3CC(O)C3)n2)CC1
InChIInChI=1S/C18H27N5O3/c1-12(24)22-5-2-14(3-6-22)19-17-8-16(13-4-7-26-11-13)20-18(21-17)23-9-15(25)10-23/h8,13-15,25H,2-7,9-11H2,1H3,(H,19,20,21)/t13-/m0/s1
InChIKeyBWRNZBWNADKMGH-ZDUSSCGKSA-N
MW361.45 g/mol
LogP0.58
Rot. Bonds4

About 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 126432923) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID126432923
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2cc([C@H]3CCOC3)nc(N3CC(O)C3)n2)CC1
InChIInChI=1S/C18H27N5O3/c1-12(24)22-5-2-14(3-6-22)19-17-8-16(13-4-7-26-11-13)20-18(21-17)23-9-15(25)10-23/h8,13-15,25H,2-7,9-11H2,1H3,(H,19,20,21)/t13-/m0/s1
InChIKeyBWRNZBWNADKMGH-ZDUSSCGKSA-N
XLogP0.58
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 126432923) is 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2cc([C@H]3CCOC3)nc(N3CC(O)C3)n2)CC1.
What is the InChIKey of 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is BWRNZBWNADKMGH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-12(24)22-5-2-14(3-6-22)19-17-8-16(13-4-7-26-11-13)20-18(21-17)23-9-15(25)10-23/h8,13-15,25H,2-7,9-11H2,1H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 361.45 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 126432923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).