N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine

C19H20N4O2S — CID 68727791

IUPACN-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine
SMILESCS(=O)(=O)N1CC[C@H](Nc2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C19H20N4O2S/c1-26(24,25)23-11-9-17(13-23)21-19-20-10-8-18(22-19)16-7-6-14-4-2-3-5-15(14)12-16/h2-8,10,12,17H,9,11,13H2,1H3,(H,20,21,22)/t17-/m0/s1
InChIKeyKYJGCWAAEJISBX-KRWDZBQOSA-N
MW368.46 g/mol
LogP2.74
Rot. Bonds4

About N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine

N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine (PubChem CID 68727791) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine
PubChem CID68727791
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine
SMILESCS(=O)(=O)N1CC[C@H](Nc2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C19H20N4O2S/c1-26(24,25)23-11-9-17(13-23)21-19-20-10-8-18(22-19)16-7-6-14-4-2-3-5-15(14)12-16/h2-8,10,12,17H,9,11,13H2,1H3,(H,20,21,22)/t17-/m0/s1
InChIKeyKYJGCWAAEJISBX-KRWDZBQOSA-N
XLogP2.74
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine?
The IUPAC name of N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine (CID 68727791) is N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine is CS(=O)(=O)N1CC[C@H](Nc2nccc(-c3ccc4ccccc4c3)n2)C1.
What is the InChIKey of N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine?
The InChIKey is KYJGCWAAEJISBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-26(24,25)23-11-9-17(13-23)21-19-20-10-8-18(22-19)16-7-6-14-4-2-3-5-15(14)12-16/h2-8,10,12,17H,9,11,13H2,1H3,(H,20,21,22)/t17-/m0/s1.
What are the key properties of N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine?
N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine has a molecular weight of 368.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine is sourced from PubChem (CID 68727791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).