1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine

C23H23N7O3S — CID 56929356

IUPAC1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)Nc1ccncc1
InChIInChI=1S/C23H23N7O3S/c24-17-28-23(29-19-7-9-25-10-8-19)27-15-18-1-3-20(4-2-18)34(31,32)21-5-6-22(26-16-21)30-11-13-33-14-12-30/h1-10,16H,11-15H2,(H2,25,27,28,29)
InChIKeyASKVVJPLGDLWDQ-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.18
Rot. Bonds6

About 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56929356) has the molecular formula C23H23N7O3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine
PubChem CID56929356
Molecular FormulaC23H23N7O3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine
SMILESN#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)Nc1ccncc1
InChIInChI=1S/C23H23N7O3S/c24-17-28-23(29-19-7-9-25-10-8-19)27-15-18-1-3-20(4-2-18)34(31,32)21-5-6-22(26-16-21)30-11-13-33-14-12-30/h1-10,16H,11-15H2,(H2,25,27,28,29)
InChIKeyASKVVJPLGDLWDQ-UHFFFAOYSA-N
XLogP2.18
TPSA132.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 145900912
CID 145900912
N,N-dimethyl-4-(2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)benzenesulfonamide
CID 52944808
4-(4-(4-(Morpholinosulfonyl)phenyl)pyrimidin-2-ylamino)piperidine-1-sulfonamide
CID 54586040
(E)-1-(4-(benzylsulfonyl)benzyl)-2-cyano-3-(pyridin-4-yl)guanidine
CID 56928256
US9676721, 108 3-{[4-(benzenesulfonyl)phenyl]methyl}-2-cyano-1-(pyridin-4-yl)guanidine
CID 56928682
US9676721, 96 2-cyano-3-(pyridin-4-yl)-1-{[4-(pyridine-3-sulfonyl)phenyl]methyl}guanidine
CID 56928784
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427643
5-[5-[(E)-3-aminoprop-1-enyl]-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 57867523
1-methyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclopropyl)pyrimidin-2-yl]phenyl]urea
CID 68842025
5-[6-[1-(3-Fluorophenyl)sulfonylcyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428444
5-[6-[2-(Benzenesulfonyl)propan-2-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428457
5-[6-(1-Methylsulfonylcyclohexyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428502

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine?
The IUPAC name of 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine (CID 56929356) is 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine.
What is the SMILES notation for 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine?
The canonical SMILES for 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\Cc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)Nc1ccncc1.
What is the InChIKey of 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine?
The InChIKey is ASKVVJPLGDLWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3S/c24-17-28-23(29-19-7-9-25-10-8-19)27-15-18-1-3-20(4-2-18)34(31,32)21-5-6-22(26-16-21)30-11-13-33-14-12-30/h1-10,16H,11-15H2,(H2,25,27,28,29).
What are the key properties of 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine?
1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 477.55 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[[4-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]phenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56929356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).