4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one

C41H44N12O3S — CID 155003173

IUPAC4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one
SMILESCSc1ccc(N[C@H]2CC[C@H](Nc3ccc(-n4nccc(CC(O)c5cnc(N[C@H]6CC[C@H](Nc7ccc(-n8ccccc8=O)cn7)C6)nc5)c4=O)cn3)C2)nc1
InChIInChI=1S/C41H44N12O3S/c1-57-34-11-14-38(44-25-34)50-29-6-5-28(19-29)48-37-13-10-33(24-43-37)53-40(56)26(15-16-47-53)18-35(54)27-21-45-41(46-22-27)51-31-8-7-30(20-31)49-36-12-9-32(23-42-36)52-17-3-2-4-39(52)55/h2-4,9-17,21-25,28-31,35,54H,5-8,18-20H2,1H3,(H,42,49)(H,43,48)(H,44,50)(H,45,46,51)/t28-,29-,30-,31-,35?/m0/s1
InChIKeyWQEXIXQGPREUJS-DOYARTPKSA-N
MW784.95 g/mol
LogP5.25
Rot. Bonds14

About 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one

4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one (PubChem CID 155003173) has the molecular formula C41H44N12O3S and a molecular weight of 784.95 g/mol. Its IUPAC name is 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one
PubChem CID155003173
Molecular FormulaC41H44N12O3S
Molecular Weight784.95 g/mol
Exact Mass784.34
IUPAC Name4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one
SMILESCSc1ccc(N[C@H]2CC[C@H](Nc3ccc(-n4nccc(CC(O)c5cnc(N[C@H]6CC[C@H](Nc7ccc(-n8ccccc8=O)cn7)C6)nc5)c4=O)cn3)C2)nc1
InChIInChI=1S/C41H44N12O3S/c1-57-34-11-14-38(44-25-34)50-29-6-5-28(19-29)48-37-13-10-33(24-43-37)53-40(56)26(15-16-47-53)18-35(54)27-21-45-41(46-22-27)51-31-8-7-30(20-31)49-36-12-9-32(23-42-36)52-17-3-2-4-39(52)55/h2-4,9-17,21-25,28-31,35,54H,5-8,18-20H2,1H3,(H,42,49)(H,43,48)(H,44,50)(H,45,46,51)/t28-,29-,30-,31-,35?/m0/s1
InChIKeyWQEXIXQGPREUJS-DOYARTPKSA-N
XLogP5.25
TPSA189.69 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.95
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]pyrimidin-5-yl]pyridin-2-one
CID 167167371
1-[2-[[(1S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-4-pyridinyl]pyridin-2-one
CID 154653598
1-[4-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]phenyl]pyridin-2-one
CID 154653858
1-[6-[[(2R,4R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one
CID 155114690
1-[6-[[(1S,2R,4R,5R,6R)-6-methyl-4-[(5-methylsulfanylpyrimidin-2-yl)amino]-2-bicyclo[3.1.0]hexanyl]amino]-3-pyridinyl]pyridin-2-one
CID 155114696
lithium 3-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]-1,2,4-triazine-6-carboxylate
CID 171756462
1-[6-[[(1S,3S)-3-[(5-cyclopropyl-1,2,4-thiadiazol-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171512409
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
1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171100697
1-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)methyl]cyclopentyl]methyl]-3-pyridinyl]pyridin-2-one
CID 157399978
1-[6-[[(1S,3S)-3-[(5-methylpyrrolo[2,3-b]pyrazin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171100937
1-[6-[[(1S,3S)-3-[(6-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]pyridin-2-one
CID 171767402

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one (CID 155003173) is 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-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(-n4nccc(CC(O)c5cnc(N[C@H]6CC[C@H](Nc7ccc(-n8ccccc8=O)cn7)C6)nc5)c4=O)cn3)C2)nc1.
What is the InChIKey of 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one?
The InChIKey is WQEXIXQGPREUJS-DOYARTPKSA-N. The full InChI is InChI=1S/C41H44N12O3S/c1-57-34-11-14-38(44-25-34)50-29-6-5-28(19-29)48-37-13-10-33(24-43-37)53-40(56)26(15-16-47-53)18-35(54)27-21-45-41(46-22-27)51-31-8-7-30(20-31)49-36-12-9-32(23-42-36)52-17-3-2-4-39(52)55/h2-4,9-17,21-25,28-31,35,54H,5-8,18-20H2,1H3,(H,42,49)(H,43,48)(H,44,50)(H,45,46,51)/t28-,29-,30-,31-,35?/m0/s1.
What are the key properties of 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one?
4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one has a molecular weight of 784.95 g/mol, XLogP of 5.25, 14 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-2-[2-[[(1S,3S)-3-[[5-(2-oxo-1-pyridinyl)-2-pyridinyl]amino]cyclopentyl]amino]pyrimidin-5-yl]ethyl]-2-[6-[[(1S,3S)-3-[(5-methylsulfanyl-2-pyridinyl)amino]cyclopentyl]amino]-3-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 155003173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).