5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene

C34H48BrN5O3 — CID 142361895

IUPAC5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene
SMILESCC(C)(C)OC(=O)N1CCCCC1.CCCO.CNc1ncc(Br)c(-c2cn(C)c3ccccc23)n1.Cc1ccccc1
InChIInChI=1S/C14H13BrN4.C10H19NO2.C7H8.C3H8O/c1-16-14-17-7-11(15)13(18-14)10-8-19(2)12-6-4-3-5-9(10)12;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-7-5-3-2-4-6-7;1-2-3-4/h3-8H,1-2H3,(H,16,17,18);4-8H2,1-3H3;2-6H,1H3;4H,2-3H2,1H3
InChIKeyXXCPLFNBFGIMLZ-UHFFFAOYSA-N
MW654.69 g/mol
LogP8.23
Rot. Bonds3

About 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene

5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene (PubChem CID 142361895) has the molecular formula C34H48BrN5O3 and a molecular weight of 654.69 g/mol. Its IUPAC name is 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene.

Molecular Properties

Compound Name5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene
PubChem CID142361895
Molecular FormulaC34H48BrN5O3
Molecular Weight654.69 g/mol
Exact Mass653.29
IUPAC Name5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene
SMILESCC(C)(C)OC(=O)N1CCCCC1.CCCO.CNc1ncc(Br)c(-c2cn(C)c3ccccc23)n1.Cc1ccccc1
InChIInChI=1S/C14H13BrN4.C10H19NO2.C7H8.C3H8O/c1-16-14-17-7-11(15)13(18-14)10-8-19(2)12-6-4-3-5-9(10)12;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-7-5-3-2-4-6-7;1-2-3-4/h3-8H,1-2H3,(H,16,17,18);4-8H2,1-3H3;2-6H,1H3;4H,2-3H2,1H3
InChIKeyXXCPLFNBFGIMLZ-UHFFFAOYSA-N
XLogP8.23
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.69
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-Aminopyrimidin-4-yl)-5-bromoindol-1-yl]-morpholin-4-ylmethanone
CID 76314850
[3-(2-Aminopyrimidin-4-yl)indol-1-yl]-morpholino-methanone
CID 76329332
ethyl 8-(2-aminopyrimidin-5-yl)-5-octyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 118283205
[3-(2-Aminopyrimidin-4-yl)-5-bromo-indol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 76314851
Tert-butyl 2-(2-morpholin-4-ylpyrimidin-5-yl)indole-1-carboxylate
CID 134464423
Tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-2-ylindol-3-yl]piperidine-1-carboxylate
CID 11027120
Tert-butyl 4-[1-(4-fluorophenyl)-5-pyrimidin-5-ylindol-3-yl]piperidine-1-carboxylate
CID 11081216
5-Fluoro-3-[2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]indole-1-carboxylic acid
CID 68489151
tert-butyl 3-[2-({4-[4-(tert-butoxycarbonyl)piperazin-1-yl]phenyl}amino)pyrimidin-4-yl]-5-fluoro-1H-indole-1-carboxylate
CID 68489985
4-{5-[5-Bromo-4-(4-trifluoromethyl-benzylamino)-pyrimidin-2-ylamino]-1H-indol-3-yl}-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 69705182
Tert-butyl 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-bromopyrrolo[3,2-c]pyridin-3-yl]piperidine-1-carboxylate
CID 117987310
Tert-butyl 3-[1-(2-amino-5-fluoropyrimidin-4-yl)-6-bromopyrrolo[3,2-c]pyridin-3-yl]piperidine-1-carboxylate
CID 117987312

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene?
The IUPAC name of 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene (CID 142361895) is 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene.
What is the SMILES notation for 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene?
The canonical SMILES for 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene is CC(C)(C)OC(=O)N1CCCCC1.CCCO.CNc1ncc(Br)c(-c2cn(C)c3ccccc23)n1.Cc1ccccc1.
What is the InChIKey of 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene?
The InChIKey is XXCPLFNBFGIMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4.C10H19NO2.C7H8.C3H8O/c1-16-14-17-7-11(15)13(18-14)10-8-19(2)12-6-4-3-5-9(10)12;1-10(2,3)13-9(12)11-7-5-4-6-8-11;1-7-5-3-2-4-6-7;1-2-3-4/h3-8H,1-2H3,(H,16,17,18);4-8H2,1-3H3;2-6H,1H3;4H,2-3H2,1H3.
What are the key properties of 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene?
5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene has a molecular weight of 654.69 g/mol, XLogP of 8.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-4-(1-methylindol-3-yl)pyrimidin-2-amine;tert-butyl piperidine-1-carboxylate;propan-1-ol;toluene is sourced from PubChem (CID 142361895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).