N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide

C25H20ClN5O2S — CID 177022549

IUPACN-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
SMILESCS(=O)Nc1cc(-c2ccc3ncc(C#N)c(NC4(c5ccccc5)COC4)c3c2)cnc1Cl
InChIInChI=1S/C25H20ClN5O2S/c1-34(32)31-22-10-17(12-29-24(22)26)16-7-8-21-20(9-16)23(18(11-27)13-28-21)30-25(14-33-15-25)19-5-3-2-4-6-19/h2-10,12-13,31H,14-15H2,1H3,(H,28,30)
InChIKeyDZBCEAMPWUSXPC-UHFFFAOYSA-N
MW489.99 g/mol
LogP4.86
Rot. Bonds6

About N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide

N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide (PubChem CID 177022549) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide.

Molecular Properties

Compound NameN-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
PubChem CID177022549
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC NameN-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
SMILESCS(=O)Nc1cc(-c2ccc3ncc(C#N)c(NC4(c5ccccc5)COC4)c3c2)cnc1Cl
InChIInChI=1S/C25H20ClN5O2S/c1-34(32)31-22-10-17(12-29-24(22)26)16-7-8-21-20(9-16)23(18(11-27)13-28-21)30-25(14-33-15-25)19-5-3-2-4-6-19/h2-10,12-13,31H,14-15H2,1H3,(H,28,30)
InChIKeyDZBCEAMPWUSXPC-UHFFFAOYSA-N
XLogP4.86
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide with MolForge

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Related Compounds

N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide
CID 177022607
N-[2-chloro-5-[3-cyano-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164809102
N-[2-chloro-5-[3-cyano-4-[(3-fluorophenyl)methylamino]quinolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 171341562
N-[2-chloro-5-[3-cyano-4-(3-ethyl-2-fluoroanilino)quinolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 170262866
6-(5,6-diamino-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
CID 177022545
4-(benzylamino)-6-chloroquinoline-3-carbonitrile
CID 27371495
4-[(1-methylcyclopropyl)amino]quinoline-3-carbonitrile
CID 113485505
6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile
CID 164556546
4-(2,4-dichloro-5-methoxyanilino)-7-phenylquinoline-3-carbonitrile
CID 141040646
6-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-4-(2-phenylethylamino)quinoline-3-carbonitrile
CID 175505841
N-[5-[3-cyano-4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]quinolin-6-yl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 145382884
6-(5-hydroxy-3-pyridinyl)-4-(2-phenylethylamino)quinoline-3-carbonitrile
CID 170565419

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide?
The IUPAC name of N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide (CID 177022549) is N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide.
What is the SMILES notation for N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide?
The canonical SMILES for N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide is CS(=O)Nc1cc(-c2ccc3ncc(C#N)c(NC4(c5ccccc5)COC4)c3c2)cnc1Cl.
What is the InChIKey of N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide?
The InChIKey is DZBCEAMPWUSXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-34(32)31-22-10-17(12-29-24(22)26)16-7-8-21-20(9-16)23(18(11-27)13-28-21)30-25(14-33-15-25)19-5-3-2-4-6-19/h2-10,12-13,31H,14-15H2,1H3,(H,28,30).
What are the key properties of N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide?
N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide has a molecular weight of 489.99 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-cyano-4-[(3-phenyloxetan-3-yl)amino]quinolin-6-yl]-3-pyridinyl]methanesulfinamide is sourced from PubChem (CID 177022549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).