(2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol

C16H26N4O2 — CID 129342990

IUPAC(2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol
SMILESC[C@H](O)C[C@@H]1CCCN1c1cc(N[C@H]2CCCOC2)ncn1
InChIInChI=1S/C16H26N4O2/c1-12(21)8-14-5-2-6-20(14)16-9-15(17-11-18-16)19-13-4-3-7-22-10-13/h9,11-14,21H,2-8,10H2,1H3,(H,17,18,19)/t12-,13-,14-/m0/s1
InChIKeyVRUBOTDAZYGNFY-IHRRRGAJSA-N
MW306.41 g/mol
LogP1.81
Rot. Bonds5

About (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol

(2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol (PubChem CID 129342990) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol
PubChem CID129342990
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol
SMILESC[C@H](O)C[C@@H]1CCCN1c1cc(N[C@H]2CCCOC2)ncn1
InChIInChI=1S/C16H26N4O2/c1-12(21)8-14-5-2-6-20(14)16-9-15(17-11-18-16)19-13-4-3-7-22-10-13/h9,11-14,21H,2-8,10H2,1H3,(H,17,18,19)/t12-,13-,14-/m0/s1
InChIKeyVRUBOTDAZYGNFY-IHRRRGAJSA-N
XLogP1.81
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol with MolForge

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Related Compounds

[(2R)-1-[6-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95758167
6-(1,3-dihydroisoindol-2-yl)-N-[(3R)-oxan-3-yl]pyrimidin-4-amine
CID 129339877
N-cyclohexyl-6-(2-ethylpiperidin-1-yl)pyrimidin-4-amine
CID 112856254
4-[[6-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 95763811
6-methoxy-N-(oxan-3-yl)pyrimidin-4-amine
CID 66327033
1-methyl-4-[6-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]piperazin-2-one
CID 129398746
[(2R)-1-[6-[[(1S,2R)-2-methylcyclopropyl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764095
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
[(2R)-1-[6-[[(2S)-1,4-dioxan-2-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 129490525
N-ethyl-6-(2-ethylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80798245
4-N-[(2S,6R)-2,6-dimethyloxan-4-yl]-6-N-[(3R)-oxan-3-yl]pyrimidine-4,6-diamine
CID 129333350
1-(1-pyrimidin-4-ylazepan-2-yl)propan-2-ol
CID 112748409

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol (CID 129342990) is (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol is C[C@H](O)C[C@@H]1CCCN1c1cc(N[C@H]2CCCOC2)ncn1.
What is the InChIKey of (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol?
The InChIKey is VRUBOTDAZYGNFY-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12(21)8-14-5-2-6-20(14)16-9-15(17-11-18-16)19-13-4-3-7-22-10-13/h9,11-14,21H,2-8,10H2,1H3,(H,17,18,19)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol?
(2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol has a molecular weight of 306.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 129342990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).