N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C41H37Br2ClN12 — CID 161376241

IUPACN-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ccc(CNc3cc(C4CCCCC4)nc4c(Br)cnn34)cc2[nH]1.Clc1ccccc1-c1cc(NCc2ccc3nc[nH]c3c2)n2ncc(Br)c2n1
InChIInChI=1S/C21H23BrN6.C20H14BrClN6/c1-13-25-17-8-7-14(9-19(17)26-13)11-23-20-10-18(15-5-3-2-4-6-15)27-21-16(22)12-24-28(20)21;21-14-10-26-28-19(23-9-12-5-6-16-18(7-12)25-11-24-16)8-17(27-20(14)28)13-3-1-2-4-15(13)22/h7-10,12,15,23H,2-6,11H2,1H3,(H,25,26);1-8,10-11,23H,9H2,(H,24,25)
InChIKeyVRCRIQHOELUKKY-UHFFFAOYSA-N
MW893.09 g/mol
LogP10.64
Rot. Bonds8

About N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 161376241) has the molecular formula C41H37Br2ClN12 and a molecular weight of 893.09 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID161376241
Molecular FormulaC41H37Br2ClN12
Molecular Weight893.09 g/mol
Exact Mass890.13
IUPAC NameN-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1nc2ccc(CNc3cc(C4CCCCC4)nc4c(Br)cnn34)cc2[nH]1.Clc1ccccc1-c1cc(NCc2ccc3nc[nH]c3c2)n2ncc(Br)c2n1
InChIInChI=1S/C21H23BrN6.C20H14BrClN6/c1-13-25-17-8-7-14(9-19(17)26-13)11-23-20-10-18(15-5-3-2-4-6-15)27-21-16(22)12-24-28(20)21;21-14-10-26-28-19(23-9-12-5-6-16-18(7-12)25-11-24-16)8-17(27-20(14)28)13-3-1-2-4-15(13)22/h7-10,12,15,23H,2-6,11H2,1H3,(H,25,26);1-8,10-11,23H,9H2,(H,24,25)
InChIKeyVRCRIQHOELUKKY-UHFFFAOYSA-N
XLogP10.64
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.09
LogP ≤ 510.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 161376241) is N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ccc(CNc3cc(C4CCCCC4)nc4c(Br)cnn34)cc2[nH]1.Clc1ccccc1-c1cc(NCc2ccc3nc[nH]c3c2)n2ncc(Br)c2n1.
What is the InChIKey of N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VRCRIQHOELUKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN6.C20H14BrClN6/c1-13-25-17-8-7-14(9-19(17)26-13)11-23-20-10-18(15-5-3-2-4-6-15)27-21-16(22)12-24-28(20)21;21-14-10-26-28-19(23-9-12-5-6-16-18(7-12)25-11-24-16)8-17(27-20(14)28)13-3-1-2-4-15(13)22/h7-10,12,15,23H,2-6,11H2,1H3,(H,25,26);1-8,10-11,23H,9H2,(H,24,25).
What are the key properties of N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 893.09 g/mol, XLogP of 10.64, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-ylmethyl)-3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 161376241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).