1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H27N5O3S — CID 134702084

IUPAC1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2cc(N3CCCCC3)ncn2)C[C@@H]1O
InChIInChI=1S/C16H27N5O3S/c1-19(2)25(23,24)11-13-9-21(10-14(13)22)16-8-15(17-12-18-16)20-6-4-3-5-7-20/h8,12-14,22H,3-7,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyIDWXZLWDTSTEPQ-KBPBESRZSA-N
MW369.49 g/mol
LogP0.16
Rot. Bonds5

About 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134702084) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134702084
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(c2cc(N3CCCCC3)ncn2)C[C@@H]1O
InChIInChI=1S/C16H27N5O3S/c1-19(2)25(23,24)11-13-9-21(10-14(13)22)16-8-15(17-12-18-16)20-6-4-3-5-7-20/h8,12-14,22H,3-7,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyIDWXZLWDTSTEPQ-KBPBESRZSA-N
XLogP0.16
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134702084) is 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(c2cc(N3CCCCC3)ncn2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is IDWXZLWDTSTEPQ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-19(2)25(23,24)11-13-9-21(10-14(13)22)16-8-15(17-12-18-16)20-6-4-3-5-7-20/h8,12-14,22H,3-7,9-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 369.49 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134702084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).