(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone

C30H26ClFN6O3S — CID 118025094

IUPAC(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(F)c1
InChIInChI=1S/C30H26ClFN6O3S/c31-25-17-34-30(35-20-12-14-37(15-13-20)29(39)23-11-10-19(33)16-26(23)32)36-28(25)24-18-38(27-9-5-4-8-22(24)27)42(40,41)21-6-2-1-3-7-21/h1-11,16-18,20H,12-15,33H2,(H,34,35,36)
InChIKeyGGOPZPOSZCKBED-UHFFFAOYSA-N
MW605.10 g/mol
LogP5.43
Rot. Bonds6

About (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone

(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 118025094) has the molecular formula C30H26ClFN6O3S and a molecular weight of 605.10 g/mol. Its IUPAC name is (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID118025094
Molecular FormulaC30H26ClFN6O3S
Molecular Weight605.10 g/mol
Exact Mass604.15
IUPAC Name(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(F)c1
InChIInChI=1S/C30H26ClFN6O3S/c31-25-17-34-30(35-20-12-14-37(15-13-20)29(39)23-11-10-19(33)16-26(23)32)36-28(25)24-18-38(27-9-5-4-8-22(24)27)42(40,41)21-6-2-1-3-7-21/h1-11,16-18,20H,12-15,33H2,(H,34,35,36)
InChIKeyGGOPZPOSZCKBED-UHFFFAOYSA-N
XLogP5.43
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.10
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone 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

Thz1
CID 73602827
Thz531
CID 118025540
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)butanoylamino]benzamide
CID 119081415
4-amino-N-[6-chloro-3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-6-pyridin-3-ylquinazoline-8-carboxamide
CID 162655197
1-[(2-amino-4-pyridyl)methyl]-5-chloro-N-(2-fluorophenyl)sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
CID 57402989
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72705461
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91754660
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025416
(S,E)-N-(4-(3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118033814
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 124134227
4-[8-(2-Chlorophenyl)-6-[4-[(3,4-difluorophenyl)sulfonylamino]piperidin-1-yl]purin-9-yl]benzamide
CID 135156221
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylquinoline-4-carboxamide
CID 1212428

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 118025094) is (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)c(F)c1.
What is the InChIKey of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is GGOPZPOSZCKBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN6O3S/c31-25-17-34-30(35-20-12-14-37(15-13-20)29(39)23-11-10-19(33)16-26(23)32)36-28(25)24-18-38(27-9-5-4-8-22(24)27)42(40,41)21-6-2-1-3-7-21/h1-11,16-18,20H,12-15,33H2,(H,34,35,36).
What are the key properties of (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone?
(4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 605.10 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 118025094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).