1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one

C22H23N9OS — CID 161364571

About 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one (PubChem CID 161364571) has the molecular formula C22H23N9OS and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one
• PubChem CID: 161364571
• Molecular Formula: C22H23N9OS
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.17
• IUPAC Name: 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one
• SMILES: CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(C5=NCN=N5)cc4=O)cn3)C2)nc1
• InChI: InChI=1S/C22H23N9OS/c1-33-18-11-24-22(25-12-18)29-16-3-2-15(9-16)28-19-5-4-17(10-23-19)31-7-6-14(8-20(31)32)21-26-13-27-30-21/h4-8,10-12,15-16H,2-3,9,13H2,1H3,(H,23,28)(H,24,25,29)/t15-,16-/m0/s1
• InChIKey: WWACXSGAHNMFOS-HOTGVXAUSA-N
• XLogP: 3.36
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one?

The IUPAC name of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one (CID 161364571) is 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one.

What is the SMILES notation for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one?

The canonical SMILES for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one is CSc1cnc(N[C@H]2CC[C@H](Nc3ccc(-n4ccc(C5=NCN=N5)cc4=O)cn3)C2)nc1.

What is the InChIKey of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one?

The InChIKey is WWACXSGAHNMFOS-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23N9OS/c1-33-18-11-24-22(25-12-18)29-16-3-2-15(9-16)28-19-5-4-17(10-23-19)31-7-6-14(8-20(31)32)21-26-13-27-30-21/h4-8,10-12,15-16H,2-3,9,13H2,1H3,(H,23,28)(H,24,25,29)/t15-,16-/m0/s1.

What are the key properties of 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one?

1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one has a molecular weight of 461.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-4-(3H-1,2,4-triazol-5-yl)pyridin-2-one is sourced from PubChem (CID 161364571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).