1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one

C21H23N5OS — CID 154653858

IUPAC1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccccc4=O)cc3)C2)nc1
InChIInChI=1S/C21H23N5OS/c1-28-19-13-22-21(23-14-19)25-17-6-5-16(12-17)24-15-7-9-18(10-8-15)26-11-3-2-4-20(26)27/h2-4,7-11,13-14,16-17,24H,5-6,12H2,1H3,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyJLVRZVZOIHXGDS-IRXDYDNUSA-N
MW393.52 g/mol
LogP3.79
Rot. Bonds6

About 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one

1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one (PubChem CID 154653858) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one
PubChem CID154653858
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccccc4=O)cc3)C2)nc1
InChIInChI=1S/C21H23N5OS/c1-28-19-13-22-21(23-14-19)25-17-6-5-16(12-17)24-15-7-9-18(10-8-15)26-11-3-2-4-20(26)27/h2-4,7-11,13-14,16-17,24H,5-6,12H2,1H3,(H,22,23,25)/t16-,17-/m0/s1
InChIKeyJLVRZVZOIHXGDS-IRXDYDNUSA-N
XLogP3.79
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one?
The IUPAC name of 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one (CID 154653858) is 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one?
The canonical SMILES for 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccccc4=O)cc3)C2)nc1.
What is the InChIKey of 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one?
The InChIKey is JLVRZVZOIHXGDS-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-28-19-13-22-21(23-14-19)25-17-6-5-16(12-17)24-15-7-9-18(10-8-15)26-11-3-2-4-20(26)27/h2-4,7-11,13-14,16-17,24H,5-6,12H2,1H3,(H,22,23,25)/t16-,17-/m0/s1.
What are the key properties of 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one?
1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one has a molecular weight of 393.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one is sourced from PubChem (CID 154653858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).