7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C17H21BrN8 — CID 163513531

IUPAC7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNc1ncc(CNc2cc(NC3CCCCC3)nc3c(Br)cnn23)cn1
InChIInChI=1S/C17H21BrN8/c18-13-10-23-26-15(20-7-11-8-21-17(19)22-9-11)6-14(25-16(13)26)24-12-4-2-1-3-5-12/h6,8-10,12,20H,1-5,7H2,(H,24,25)(H2,19,21,22)
InChIKeyDETOFBWYSDWXJK-UHFFFAOYSA-N
MW417.32 g/mol
LogP3.22
Rot. Bonds5

About 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine

7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 163513531) has the molecular formula C17H21BrN8 and a molecular weight of 417.32 g/mol. Its IUPAC name is 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID163513531
Molecular FormulaC17H21BrN8
Molecular Weight417.32 g/mol
Exact Mass416.11
IUPAC Name7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNc1ncc(CNc2cc(NC3CCCCC3)nc3c(Br)cnn23)cn1
InChIInChI=1S/C17H21BrN8/c18-13-10-23-26-15(20-7-11-8-21-17(19)22-9-11)6-14(25-16(13)26)24-12-4-2-1-3-5-12/h6,8-10,12,20H,1-5,7H2,(H,24,25)(H2,19,21,22)
InChIKeyDETOFBWYSDWXJK-UHFFFAOYSA-N
XLogP3.22
TPSA106.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane
CID 143090328
3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 58812679
3-bromo-5-cyclohexyl-N-[[4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067027
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 11154670
4-[[[3-bromo-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]benzenesulfonamide
CID 23541181
5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 11395520
5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one
CID 21066407
2-[[3-bromo-7-[[4-(methylamino)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 143090038
5-N-cyclohexyl-3-ethyl-7-N-[(1-methylbenzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;methanol;molecular hydrogen
CID 143090525
N-[[4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]methyl]cycloheptanecarboxamide
CID 21068337
4-[[[3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-cyclopentylbenzamide
CID 21066325

Frequently Asked Questions

What is the IUPAC name of 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 163513531) is 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine is Nc1ncc(CNc2cc(NC3CCCCC3)nc3c(Br)cnn23)cn1.
What is the InChIKey of 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is DETOFBWYSDWXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN8/c18-13-10-23-26-15(20-7-11-8-21-17(19)22-9-11)6-14(25-16(13)26)24-12-4-2-1-3-5-12/h6,8-10,12,20H,1-5,7H2,(H,24,25)(H2,19,21,22).
What are the key properties of 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 417.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 163513531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).