(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole

C54H61Br2ClN10 — CID 163456690

IUPAC(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole
SMILESCC1(C)C[C@H](N)CN(Cc2ccccc2)C1.Cc1cnc(Cl)nc1-c1c[nH]c2cc(Br)ccc12.Cc1cnc(N[C@@H]2CN(Cc3ccccc3)CC(C)(C)C2)nc1-c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C27H30BrN5.C14H22N2.C13H9BrClN3/c1-18-13-30-26(32-25(18)23-14-29-24-11-20(28)9-10-22(23)24)31-21-12-27(2,3)17-33(16-21)15-19-7-5-4-6-8-19;1-14(2)8-13(15)10-16(11-14)9-12-6-4-3-5-7-12;1-7-5-17-13(15)18-12(7)10-6-16-11-4-8(14)2-3-9(10)11/h4-11,13-14,21,29H,12,15-17H2,1-3H3,(H,30,31,32);3-7,13H,8-11,15H2,1-2H3;2-6,16H,1H3/t21-;13-;/m00./s1
InChIKeyBLCDQNZVNFYAOE-FXTHMXJMSA-N
MW1045.41 g/mol
LogP13.00
Rot. Bonds8

About (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole

(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole (PubChem CID 163456690) has the molecular formula C54H61Br2ClN10 and a molecular weight of 1045.41 g/mol. Its IUPAC name is (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole.

Molecular Properties

Compound Name(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole
PubChem CID163456690
Molecular FormulaC54H61Br2ClN10
Molecular Weight1045.41 g/mol
Exact Mass1042.31
IUPAC Name(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole
SMILESCC1(C)C[C@H](N)CN(Cc2ccccc2)C1.Cc1cnc(Cl)nc1-c1c[nH]c2cc(Br)ccc12.Cc1cnc(N[C@@H]2CN(Cc3ccccc3)CC(C)(C)C2)nc1-c1c[nH]c2cc(Br)ccc12
InChIInChI=1S/C27H30BrN5.C14H22N2.C13H9BrClN3/c1-18-13-30-26(32-25(18)23-14-29-24-11-20(28)9-10-22(23)24)31-21-12-27(2,3)17-33(16-21)15-19-7-5-4-6-8-19;1-14(2)8-13(15)10-16(11-14)9-12-6-4-3-5-7-12;1-7-5-17-13(15)18-12(7)10-6-16-11-4-8(14)2-3-9(10)11/h4-11,13-14,21,29H,12,15-17H2,1-3H3,(H,30,31,32);3-7,13H,8-11,15H2,1-2H3;2-6,16H,1H3/t21-;13-;/m00./s1
InChIKeyBLCDQNZVNFYAOE-FXTHMXJMSA-N
XLogP13.00
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.41
LogP ≤ 513.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole with MolForge

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Related Compounds

3-[1-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]propanenitrile
CID 166633981
5-bromo-4-(1H-indol-3-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 162676950
4-(6-bromo-1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
CID 145978634
5-bromo-3-[2-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]ethyl]-1H-indole
CID 168284498
N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 139330828
1-[2-[4-[2-[3-[2-(2,6-dimethylidenepiperidin-3-yl)-1-methylidene-3H-isoindol-5-yl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]piperidin-1-yl]pyrimidin-5-yl]-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155184349
6-bromo-N-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-bromo-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 159817496
6-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-bromo-N-[5-(trifluoromethyl)pyrimidin-2-yl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 161504094
6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;bis(sulfur dioxide)
CID 163470029
6-bromo-3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-1-phenylindole;tert-butyl (3S)-3-aminopiperidine-1-carboxylate;tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate;methane;bis(sulfur dioxide)
CID 167586087
(1S)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-6-bromo-1-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 172228317
1-tert-butyl-2-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-2,3,4,9-tetrahydro-1H-beta-carboline
CID 44187862

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole?
The IUPAC name of (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole (CID 163456690) is (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole.
What is the SMILES notation for (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole?
The canonical SMILES for (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole is CC1(C)C[C@H](N)CN(Cc2ccccc2)C1.Cc1cnc(Cl)nc1-c1c[nH]c2cc(Br)ccc12.Cc1cnc(N[C@@H]2CN(Cc3ccccc3)CC(C)(C)C2)nc1-c1c[nH]c2cc(Br)ccc12.
What is the InChIKey of (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole?
The InChIKey is BLCDQNZVNFYAOE-FXTHMXJMSA-N. The full InChI is InChI=1S/C27H30BrN5.C14H22N2.C13H9BrClN3/c1-18-13-30-26(32-25(18)23-14-29-24-11-20(28)9-10-22(23)24)31-21-12-27(2,3)17-33(16-21)15-19-7-5-4-6-8-19;1-14(2)8-13(15)10-16(11-14)9-12-6-4-3-5-7-12;1-7-5-17-13(15)18-12(7)10-6-16-11-4-8(14)2-3-9(10)11/h4-11,13-14,21,29H,12,15-17H2,1-3H3,(H,30,31,32);3-7,13H,8-11,15H2,1-2H3;2-6,16H,1H3/t21-;13-;/m00./s1.
What are the key properties of (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole?
(3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole has a molecular weight of 1045.41 g/mol, XLogP of 13.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-5,5-dimethylpiperidin-3-amine;N-[(3S)-1-benzyl-5,5-dimethylpiperidin-3-yl]-4-(6-bromo-1H-indol-3-yl)-5-methylpyrimidin-2-amine;6-bromo-3-(2-chloro-5-methylpyrimidin-4-yl)-1H-indole is sourced from PubChem (CID 163456690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).