[5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium

C23H29FN7OS+ — CID 123334444

IUPAC[5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium
SMILESCNC1CCCCC1[N+](C)(C)c1nc(Nc2cncc(-c3nccs3)c2)c(C(N)=O)cc1F
InChIInChI=1S/C23H28FN7OS/c1-26-18-6-4-5-7-19(18)31(2,3)22-17(24)11-16(20(25)32)21(30-22)29-15-10-14(12-27-13-15)23-28-8-9-33-23/h8-13,18-19,26H,4-7H2,1-3H3,(H2-,25,29,30,32)/p+1
InChIKeyYAMZEFXHCWTSHZ-UHFFFAOYSA-O
MW470.60 g/mol
LogP3.68
Rot. Bonds7

About [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium

[5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium (PubChem CID 123334444) has the molecular formula C23H29FN7OS+ and a molecular weight of 470.60 g/mol. Its IUPAC name is [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium.

Molecular Properties

Compound Name[5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium
PubChem CID123334444
Molecular FormulaC23H29FN7OS+
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name[5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium
SMILESCNC1CCCCC1[N+](C)(C)c1nc(Nc2cncc(-c3nccs3)c2)c(C(N)=O)cc1F
InChIInChI=1S/C23H28FN7OS/c1-26-18-6-4-5-7-19(18)31(2,3)22-17(24)11-16(20(25)32)21(30-22)29-15-10-14(12-27-13-15)23-28-8-9-33-23/h8-13,18-19,26H,4-7H2,1-3H3,(H2-,25,29,30,32)/p+1
InChIKeyYAMZEFXHCWTSHZ-UHFFFAOYSA-O
XLogP3.68
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[5-carbamoyl-3-fluoro-6-(4-methylanilino)-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium
CID 123145499
[5-carbamoyl-3-fluoro-6-[(5-fluoro-3-pyridinyl)amino]-2-pyridinyl]-dimethyl-[3-(methylamino)oxan-4-yl]azanium
CID 123428846
5-fluoro-2-[(5-imidazol-1-yl-3-pyridinyl)amino]-6-[[(1R,2S)-2-(methylamino)cyclohexyl]amino]pyridine-3-carboxamide
CID 129192209
6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-(1,2-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 68624943
6-[[(1R)-2-aminocyclohexyl]amino]-5-fluoro-2-[[5-(1,3-oxazol-5-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 152912147
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[(5-methoxy-3-pyridinyl)amino]pyridine-3-carboxamide
CID 69284851
6-[(2-aminocyclohexyl)amino]-5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyridine-3-carboxamide
CID 135305758
6-[[(1R,2S)-2-aminocyclohexyl]amino]-5-fluoro-2-[(5-pyrazol-1-yl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 67777059
6-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-5-fluoro-2-[(5-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
CID 67775471
6-[[(1R)-2-aminocyclohexyl]-methylamino]-2-[[5-(3-aminophenyl)-3-pyridinyl]amino]-5-fluoropyridine-3-carboxamide
CID 68612196
5-fluoro-6-[[2-(methylamino)cyclohexyl]amino]-2-(1,8-naphthyridin-4-ylamino)pyridine-3-carboxamide
CID 129192285
4-[(5-methoxy-3-pyridinyl)amino]-2-[methyl-[2-(methylamino)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 123207972

Frequently Asked Questions

What is the IUPAC name of [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium?
The IUPAC name of [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium (CID 123334444) is [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium.
What is the SMILES notation for [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium?
The canonical SMILES for [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium is CNC1CCCCC1[N+](C)(C)c1nc(Nc2cncc(-c3nccs3)c2)c(C(N)=O)cc1F.
What is the InChIKey of [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium?
The InChIKey is YAMZEFXHCWTSHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28FN7OS/c1-26-18-6-4-5-7-19(18)31(2,3)22-17(24)11-16(20(25)32)21(30-22)29-15-10-14(12-27-13-15)23-28-8-9-33-23/h8-13,18-19,26H,4-7H2,1-3H3,(H2-,25,29,30,32)/p+1.
What are the key properties of [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium?
[5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium has a molecular weight of 470.60 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyl-3-fluoro-6-[[5-(1,3-thiazol-2-yl)-3-pyridinyl]amino]-2-pyridinyl]-dimethyl-[2-(methylamino)cyclohexyl]azanium is sourced from PubChem (CID 123334444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).