2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one

C20H22N6OS — CID 154653452

IUPAC2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one
SMILESCSc1ccc(N[C@H]2CC[C@H](Nc3ccc(-n4ncccc4=O)cn3)C2)nc1
InChIInChI=1S/C20H22N6OS/c1-28-17-7-9-19(22-13-17)25-15-5-4-14(11-15)24-18-8-6-16(12-21-18)26-20(27)3-2-10-23-26/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,21,24)(H,22,25)/t14-,15-/m0/s1
InChIKeyJOZDAARSKVFPKH-GJZGRUSLSA-N
MW394.50 g/mol
LogP3.19
Rot. Bonds6

About 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one

2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one (PubChem CID 154653452) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one
PubChem CID154653452
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one
SMILESCSc1ccc(N[C@H]2CC[C@H](Nc3ccc(-n4ncccc4=O)cn3)C2)nc1
InChIInChI=1S/C20H22N6OS/c1-28-17-7-9-19(22-13-17)25-15-5-4-14(11-15)24-18-8-6-16(12-21-18)26-20(27)3-2-10-23-26/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,21,24)(H,22,25)/t14-,15-/m0/s1
InChIKeyJOZDAARSKVFPKH-GJZGRUSLSA-N
XLogP3.19
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one?
The IUPAC name of 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one (CID 154653452) is 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one?
The canonical SMILES for 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one is CSc1ccc(N[C@H]2CC[C@H](Nc3ccc(-n4ncccc4=O)cn3)C2)nc1.
What is the InChIKey of 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one?
The InChIKey is JOZDAARSKVFPKH-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-28-17-7-9-19(22-13-17)25-15-5-4-14(11-15)24-18-8-6-16(12-21-18)26-20(27)3-2-10-23-26/h2-3,6-10,12-15H,4-5,11H2,1H3,(H,21,24)(H,22,25)/t14-,15-/m0/s1.
What are the key properties of 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one?
2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one has a molecular weight of 394.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 154653452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).