1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one

C22H24N4OS — CID 160600124

IUPAC1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccccc4=O)cn3)C2)nc1
InChIInChI=1S/C22H24N4OS/c1-28-20-14-24-21(25-15-20)12-17-6-5-16(10-17)11-18-7-8-19(13-23-18)26-9-3-2-4-22(26)27/h2-4,7-9,13-17H,5-6,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyREDVPFCBRIXWLB-IRXDYDNUSA-N
MW392.53 g/mol
LogP3.95
Rot. Bonds6

About 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one (PubChem CID 160600124) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one.

Molecular Properties

Compound Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
PubChem CID160600124
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
SMILESCSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccccc4=O)cn3)C2)nc1
InChIInChI=1S/C22H24N4OS/c1-28-20-14-24-21(25-15-20)12-17-6-5-16(10-17)11-18-7-8-19(13-23-18)26-9-3-2-4-22(26)27/h2-4,7-9,13-17H,5-6,10-12H2,1H3/t16-,17-/m0/s1
InChIKeyREDVPFCBRIXWLB-IRXDYDNUSA-N
XLogP3.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one (CID 160600124) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one.
What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one is CSc1cnc(C[C@H]2CC[C@H](Cc3ccc(-n4ccccc4=O)cn3)C2)nc1.
What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
The InChIKey is REDVPFCBRIXWLB-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-28-20-14-24-21(25-15-20)12-17-6-5-16(10-17)11-18-7-8-19(13-23-18)26-9-3-2-4-22(26)27/h2-4,7-9,13-17H,5-6,10-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one?
1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one has a molecular weight of 392.53 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one is sourced from PubChem (CID 160600124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).