4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane

C63H64Cl2F2N12O7S2 — CID 158202035

IUPAC4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane
SMILESC.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1F.Nc1ccc(C(=O)O)cc1F.O=S(=O)(c1ccccc1)n1cc(-c2nc(NC3CCNCC3)ncc2Cl)c2ccccc21.[2H]CC
InChIInChI=1S/C30H26ClFN6O3S.C23H22ClN5O2S.C7H6FNO2.C2H6.CH4/c31-24-17-34-30(35-20-12-14-37(15-13-20)29(39)19-10-11-26(33)25(32)16-19)36-28(24)23-18-38(27-9-5-4-8-22(23)27)42(40,41)21-6-2-1-3-7-21;24-20-14-26-23(27-16-10-12-25-13-11-16)28-22(20)19-15-29(21-9-5-4-8-18(19)21)32(30,31)17-6-2-1-3-7-17;8-5-3-4(7(10)11)1-2-6(5)9;1-2;/h1-11,16-18,20H,12-15,33H2,(H,34,35,36);1-9,14-16,25H,10-13H2,(H,26,27,28);1-3H,9H2,(H,10,11);1-2H3;1H4/i;;;1D;
InChIKeyGBBCHAVTRRVHRT-JLMMQWLNSA-N
MW1275.32 g/mol
LogP12.35
Rot. Bonds12

About 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane

4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane (PubChem CID 158202035) has the molecular formula C63H64Cl2F2N12O7S2 and a molecular weight of 1275.32 g/mol. Its IUPAC name is 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane.

Molecular Properties

Compound Name4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane
PubChem CID158202035
Molecular FormulaC63H64Cl2F2N12O7S2
Molecular Weight1275.32 g/mol
Exact Mass1273.39
IUPAC Name4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane
SMILESC.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1F.Nc1ccc(C(=O)O)cc1F.O=S(=O)(c1ccccc1)n1cc(-c2nc(NC3CCNCC3)ncc2Cl)c2ccccc21.[2H]CC
InChIInChI=1S/C30H26ClFN6O3S.C23H22ClN5O2S.C7H6FNO2.C2H6.CH4/c31-24-17-34-30(35-20-12-14-37(15-13-20)29(39)19-10-11-26(33)25(32)16-19)36-28(24)23-18-38(27-9-5-4-8-22(23)27)42(40,41)21-6-2-1-3-7-21;24-20-14-26-23(27-16-10-12-25-13-11-16)28-22(20)19-15-29(21-9-5-4-8-18(19)21)32(30,31)17-6-2-1-3-7-17;8-5-3-4(7(10)11)1-2-6(5)9;1-2;/h1-11,16-18,20H,12-15,33H2,(H,34,35,36);1-9,14-16,25H,10-13H2,(H,26,27,28);1-3H,9H2,(H,10,11);1-2H3;1H4/i;;;1D;
InChIKeyGBBCHAVTRRVHRT-JLMMQWLNSA-N
XLogP12.35
TPSA275.44 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001275.32
LogP ≤ 512.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane with MolForge

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Related Compounds

(4-amino-2-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025094
[4-[[3-[[4-[1-(Benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamic acid
CID 118025145
(4-aminophenyl)(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)methyl)piperidin-1-yl)methanone trifluoroacetic acid salt
CID 118025146
(4-amino-3-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025431
[4-[[5-[[4-[1-(Benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamic acid
CID 118025473
(4-aminophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone TFA salt
CID 131749628
N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 158766265
N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate
CID 160331155
(4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide
CID 162144827
6-tert-butyl-2-chloro-N-[[6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;6-tert-butyl-2-chloropyridine-3-carboxylic acid;6-[[3-[(3S)-5,5-dimethyl-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]-1-pyrimidin-5-ylpropyl]amino]pyridine-2-sulfonamide
CID 167576569
(E)-N-(4-(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118025369
[4-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)-2-methylindol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamic acid
CID 122514636

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane?
The IUPAC name of 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane (CID 158202035) is 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane.
What is the SMILES notation for 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane?
The canonical SMILES for 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane is C.Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1F.Nc1ccc(C(=O)O)cc1F.O=S(=O)(c1ccccc1)n1cc(-c2nc(NC3CCNCC3)ncc2Cl)c2ccccc21.[2H]CC.
What is the InChIKey of 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane?
The InChIKey is GBBCHAVTRRVHRT-JLMMQWLNSA-N. The full InChI is InChI=1S/C30H26ClFN6O3S.C23H22ClN5O2S.C7H6FNO2.C2H6.CH4/c31-24-17-34-30(35-20-12-14-37(15-13-20)29(39)19-10-11-26(33)25(32)16-19)36-28(24)23-18-38(27-9-5-4-8-22(23)27)42(40,41)21-6-2-1-3-7-21;24-20-14-26-23(27-16-10-12-25-13-11-16)28-22(20)19-15-29(21-9-5-4-8-18(19)21)32(30,31)17-6-2-1-3-7-17;8-5-3-4(7(10)11)1-2-6(5)9;1-2;/h1-11,16-18,20H,12-15,33H2,(H,34,35,36);1-9,14-16,25H,10-13H2,(H,26,27,28);1-3H,9H2,(H,10,11);1-2H3;1H4/i;;;1D;.
What are the key properties of 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane?
4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane has a molecular weight of 1275.32 g/mol, XLogP of 12.35, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluorobenzoic acid;(4-amino-3-fluorophenyl)-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-piperidin-4-ylpyrimidin-2-amine;deuterioethane;methane is sourced from PubChem (CID 158202035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).