1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

C16H26N4OS — CID 72844975

IUPAC1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1C[C@H](Nc2ccnc(C)n2)[C@@H](C(C)C)C1
InChIInChI=1S/C16H26N4OS/c1-11(2)13-9-20(16(21)6-8-22-4)10-14(13)19-15-5-7-17-12(3)18-15/h5,7,11,13-14H,6,8-10H2,1-4H3,(H,17,18,19)/t13-,14+/m1/s1
InChIKeyJXVUMDHXYKVIQT-KGLIPLIRSA-N
MW322.48 g/mol
LogP2.43
Rot. Bonds6

About 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 72844975) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID72844975
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1C[C@H](Nc2ccnc(C)n2)[C@@H](C(C)C)C1
InChIInChI=1S/C16H26N4OS/c1-11(2)13-9-20(16(21)6-8-22-4)10-14(13)19-15-5-7-17-12(3)18-15/h5,7,11,13-14H,6,8-10H2,1-4H3,(H,17,18,19)/t13-,14+/m1/s1
InChIKeyJXVUMDHXYKVIQT-KGLIPLIRSA-N
XLogP2.43
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (CID 72844975) is 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1C[C@H](Nc2ccnc(C)n2)[C@@H](C(C)C)C1.
What is the InChIKey of 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is JXVUMDHXYKVIQT-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-11(2)13-9-20(16(21)6-8-22-4)10-14(13)19-15-5-7-17-12(3)18-15/h5,7,11,13-14H,6,8-10H2,1-4H3,(H,17,18,19)/t13-,14+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 322.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 72844975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).