N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine

C14H22N4O2S — CID 86283242

IUPACN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)CCN1C[C@H](Nc2ncccn2)[C@@H](C2CC2)C1
InChIInChI=1S/C14H22N4O2S/c1-21(19,20)8-7-18-9-12(11-3-4-11)13(10-18)17-14-15-5-2-6-16-14/h2,5-6,11-13H,3-4,7-10H2,1H3,(H,15,16,17)/t12-,13+/m1/s1
InChIKeyOEPXRGMBGNRYFG-OLZOCXBDSA-N
MW310.42 g/mol
LogP0.64
Rot. Bonds6

About N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine

N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 86283242) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID86283242
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)CCN1C[C@H](Nc2ncccn2)[C@@H](C2CC2)C1
InChIInChI=1S/C14H22N4O2S/c1-21(19,20)8-7-18-9-12(11-3-4-11)13(10-18)17-14-15-5-2-6-16-14/h2,5-6,11-13H,3-4,7-10H2,1H3,(H,15,16,17)/t12-,13+/m1/s1
InChIKeyOEPXRGMBGNRYFG-OLZOCXBDSA-N
XLogP0.64
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 86283242) is N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine is CS(=O)(=O)CCN1C[C@H](Nc2ncccn2)[C@@H](C2CC2)C1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is OEPXRGMBGNRYFG-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-21(19,20)8-7-18-9-12(11-3-4-11)13(10-18)17-14-15-5-2-6-16-14/h2,5-6,11-13H,3-4,7-10H2,1H3,(H,15,16,17)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine?
N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 310.42 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 86283242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).