(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone

C31H39BrN6O — CID 110063837

IUPAC(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCC(C)CC2)ncc1C(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1
InChIInChI=1S/C31H39BrN6O/c1-23-11-15-37(16-12-23)31-34-20-28(24(2)35-31)30(39)38-18-17-36(21-25-7-4-3-5-8-25)14-6-13-33-29-10-9-27(32)19-26(29)22-38/h3-5,7-10,19-20,23,33H,6,11-18,21-22H2,1-2H3
InChIKeyJEVQFRWGARFNRU-UHFFFAOYSA-N
MW591.60 g/mol
LogP5.74
Rot. Bonds4

About (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone

(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 110063837) has the molecular formula C31H39BrN6O and a molecular weight of 591.60 g/mol. Its IUPAC name is (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone
PubChem CID110063837
Molecular FormulaC31H39BrN6O
Molecular Weight591.60 g/mol
Exact Mass590.24
IUPAC Name(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone
SMILESCc1nc(N2CCC(C)CC2)ncc1C(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1
InChIInChI=1S/C31H39BrN6O/c1-23-11-15-37(16-12-23)31-34-20-28(24(2)35-31)30(39)38-18-17-36(21-25-7-4-3-5-8-25)14-6-13-33-29-10-9-27(32)19-26(29)22-38/h3-5,7-10,19-20,23,33H,6,11-18,21-22H2,1-2H3
InChIKeyJEVQFRWGARFNRU-UHFFFAOYSA-N
XLogP5.74
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

1-[6-benzyl-14-chloro-9-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carbonyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-2-yl]ethanone
CID 133068798
(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-pyridin-3-ylmethanone
CID 110066549
(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-(dimethylamino)phenyl]methanone
CID 110066546
(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]methanone
CID 110063827
1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-ethoxyphenyl)ethanone
CID 133074121
2-(1,3-benzodioxol-5-yl)-1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)ethanone
CID 133074180
1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-4-(2-methoxyphenyl)butan-1-one
CID 110063851
(4-benzylpiperazin-1-yl)-(2-cyclopropyl-4-methylpyrimidin-5-yl)methanone
CID 100752948
1-(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-methoxy-N-methylanilino)propan-1-one
CID 110063842
6-(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-triene-9-carbonyl)-1-ethyl-3-methylquinoxalin-2-one
CID 133072113
(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(7-chloro-3-methyl-1H-indol-2-yl)methanone
CID 110063811
(6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-(4-chloro-1-ethylpyrazol-3-yl)methanone
CID 133067064

Frequently Asked Questions

What is the IUPAC name of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone (CID 110063837) is (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone is Cc1nc(N2CCC(C)CC2)ncc1C(=O)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1.
What is the InChIKey of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is JEVQFRWGARFNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN6O/c1-23-11-15-37(16-12-23)31-34-20-28(24(2)35-31)30(39)38-18-17-36(21-25-7-4-3-5-8-25)14-6-13-33-29-10-9-27(32)19-26(29)22-38/h3-5,7-10,19-20,23,33H,6,11-18,21-22H2,1-2H3.
What are the key properties of (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone?
(6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 591.60 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-benzyl-13-bromo-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-[4-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 110063837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).