1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

C19H28F2N6OS — CID 68840584

IUPAC1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESCCSc1nc(N2C[C@H](N)[C@@H](N3CCCCC3=O)C2)cc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C19H28F2N6OS/c1-2-29-18-23-15(25-8-6-19(20,21)12-25)9-16(24-18)26-10-13(22)14(11-26)27-7-4-3-5-17(27)28/h9,13-14H,2-8,10-12,22H2,1H3/t13-,14-/m0/s1
InChIKeyXJWAROIMEKWOAS-KBPBESRZSA-N
MW426.54 g/mol
LogP1.96
Rot. Bonds5

About 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one

1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (PubChem CID 68840584) has the molecular formula C19H28F2N6OS and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
PubChem CID68840584
Molecular FormulaC19H28F2N6OS
Molecular Weight426.54 g/mol
Exact Mass426.20
IUPAC Name1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one
SMILESCCSc1nc(N2C[C@H](N)[C@@H](N3CCCCC3=O)C2)cc(N2CCC(F)(F)C2)n1
InChIInChI=1S/C19H28F2N6OS/c1-2-29-18-23-15(25-8-6-19(20,21)12-25)9-16(24-18)26-10-13(22)14(11-26)27-7-4-3-5-17(27)28/h9,13-14H,2-8,10-12,22H2,1H3/t13-,14-/m0/s1
InChIKeyXJWAROIMEKWOAS-KBPBESRZSA-N
XLogP1.96
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The IUPAC name of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one (CID 68840584) is 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The canonical SMILES for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is CCSc1nc(N2C[C@H](N)[C@@H](N3CCCCC3=O)C2)cc(N2CCC(F)(F)C2)n1.
What is the InChIKey of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
The InChIKey is XJWAROIMEKWOAS-KBPBESRZSA-N. The full InChI is InChI=1S/C19H28F2N6OS/c1-2-29-18-23-15(25-8-6-19(20,21)12-25)9-16(24-18)26-10-13(22)14(11-26)27-7-4-3-5-17(27)28/h9,13-14H,2-8,10-12,22H2,1H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one?
1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one has a molecular weight of 426.54 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)-2-ethylsulfanylpyrimidin-4-yl]pyrrolidin-3-yl]piperidin-2-one is sourced from PubChem (CID 68840584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).