8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate

C29H37BrN8O2 — CID 176916982

IUPAC8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1.CNc1nc(NCc2ccc(-c3ccccn3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H16BrN7.C11H21NO2/c1-20-17-24-16-14(19)11-23-26(16)18(25-17)22-10-12-5-7-13(8-6-12)15-4-2-3-9-21-15;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h2-9,11H,10H2,1H3,(H2,20,22,24,25);9H,4-8H2,1-3H3,(H,12,13)
InChIKeyRMIQWQQUUVYSRL-UHFFFAOYSA-N
MW609.57 g/mol
LogP6.45
Rot. Bonds6

About 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate

8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate (PubChem CID 176916982) has the molecular formula C29H37BrN8O2 and a molecular weight of 609.57 g/mol. Its IUPAC name is 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate
PubChem CID176916982
Molecular FormulaC29H37BrN8O2
Molecular Weight609.57 g/mol
Exact Mass608.22
IUPAC Name8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1.CNc1nc(NCc2ccc(-c3ccccn3)cc2)n2ncc(Br)c2n1
InChIInChI=1S/C18H16BrN7.C11H21NO2/c1-20-17-24-16-14(19)11-23-26(16)18(25-17)22-10-12-5-7-13(8-6-12)15-4-2-3-9-21-15;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h2-9,11H,10H2,1H3,(H2,20,22,24,25);9H,4-8H2,1-3H3,(H,12,13)
InChIKeyRMIQWQQUUVYSRL-UHFFFAOYSA-N
XLogP6.45
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.57
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

8-bromo-2-N-[2-(methylamino)cyclohexyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;ethane
CID 176916939
8-bromo-2-N-[(1S,2S)-2-(methylamino)cyclopentyl]-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 176916968
CID 176916944
CID 176916944
CID 176916867
CID 176916867
2-N-(4-iminocyclohexyl)-8-iodo-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 176916884
2-[[4-(methylamino)cyclohexyl]amino]-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 176916863
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
3-bromo-5-chloro-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 176916956
2-[[8-propan-2-yl-4-[(4-pyridin-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]butane-1,3-diol
CID 67135661
tert-butyl N-[2-(4-pyridin-2-ylphenyl)ethyl]carbamate
CID 21027861
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
tert-butyl N-[(1R,3S)-3-(3-pyridin-2-yl-1,2,4-triazol-1-yl)cyclohexyl]carbamate
CID 175891412

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate?
The IUPAC name of 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate (CID 176916982) is 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate.
What is the SMILES notation for 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate?
The canonical SMILES for 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate is CC(C)(C)OC(=O)NC1CCCCC1.CNc1nc(NCc2ccc(-c3ccccn3)cc2)n2ncc(Br)c2n1.
What is the InChIKey of 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate?
The InChIKey is RMIQWQQUUVYSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN7.C11H21NO2/c1-20-17-24-16-14(19)11-23-26(16)18(25-17)22-10-12-5-7-13(8-6-12)15-4-2-3-9-21-15;1-11(2,3)14-10(13)12-9-7-5-4-6-8-9/h2-9,11H,10H2,1H3,(H2,20,22,24,25);9H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate?
8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate has a molecular weight of 609.57 g/mol, XLogP of 6.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-N-methyl-4-N-[(4-pyridin-2-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;tert-butyl N-cyclohexylcarbamate is sourced from PubChem (CID 176916982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).