N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine

C36H45BrN12 — CID 162019169

IUPACN-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine
SMILESBrc1ccc(CNc2cnccn2)cc1.Cc1cn[nH]c1.Cc1cnn(-c2ccc(CNc3cnccn3)cc2)c1.N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C15H15N5.C11H10BrN3.C6H14N2.C4H6N2/c1-12-8-19-20(11-12)14-4-2-13(3-5-14)9-18-15-10-16-6-7-17-15;12-10-3-1-9(2-4-10)7-15-11-8-13-5-6-14-11;7-5-3-1-2-4-6(5)8;1-4-2-5-6-3-4/h2-8,10-11H,9H2,1H3,(H,17,18);1-6,8H,7H2,(H,14,15);5-6H,1-4,7-8H2;2-3H,1H3,(H,5,6)/t;;5-,6-;/m..1./s1
InChIKeyYUNFGMJACOZYRO-BLUNCNMSSA-N
MW725.74 g/mol
LogP6.37
Rot. Bonds7

About N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine

N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine (PubChem CID 162019169) has the molecular formula C36H45BrN12 and a molecular weight of 725.74 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine
PubChem CID162019169
Molecular FormulaC36H45BrN12
Molecular Weight725.74 g/mol
Exact Mass724.31
IUPAC NameN-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine
SMILESBrc1ccc(CNc2cnccn2)cc1.Cc1cn[nH]c1.Cc1cnn(-c2ccc(CNc3cnccn3)cc2)c1.N[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C15H15N5.C11H10BrN3.C6H14N2.C4H6N2/c1-12-8-19-20(11-12)14-4-2-13(3-5-14)9-18-15-10-16-6-7-17-15;12-10-3-1-9(2-4-10)7-15-11-8-13-5-6-14-11;7-5-3-1-2-4-6(5)8;1-4-2-5-6-3-4/h2-8,10-11H,9H2,1H3,(H,17,18);1-6,8H,7H2,(H,14,15);5-6H,1-4,7-8H2;2-3H,1H3,(H,5,6)/t;;5-,6-;/m..1./s1
InChIKeyYUNFGMJACOZYRO-BLUNCNMSSA-N
XLogP6.37
TPSA174.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.74
LogP ≤ 56.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine with MolForge

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Related Compounds

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3-[5-bromo-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
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4-N-[6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,4-diamine
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(3S,5R)-1-[3-bromo-6-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
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(3S,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
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(3R,5R)-1-[3-bromo-6-[5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]-5-fluoropiperidin-3-amine
CID 71255034

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine?
The IUPAC name of N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine (CID 162019169) is N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine?
The canonical SMILES for N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine is Brc1ccc(CNc2cnccn2)cc1.Cc1cn[nH]c1.Cc1cnn(-c2ccc(CNc3cnccn3)cc2)c1.N[C@@H]1CCCC[C@H]1N.
What is the InChIKey of N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine?
The InChIKey is YUNFGMJACOZYRO-BLUNCNMSSA-N. The full InChI is InChI=1S/C15H15N5.C11H10BrN3.C6H14N2.C4H6N2/c1-12-8-19-20(11-12)14-4-2-13(3-5-14)9-18-15-10-16-6-7-17-15;12-10-3-1-9(2-4-10)7-15-11-8-13-5-6-14-11;7-5-3-1-2-4-6(5)8;1-4-2-5-6-3-4/h2-8,10-11H,9H2,1H3,(H,17,18);1-6,8H,7H2,(H,14,15);5-6H,1-4,7-8H2;2-3H,1H3,(H,5,6)/t;;5-,6-;/m..1./s1.
What are the key properties of N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine?
N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine has a molecular weight of 725.74 g/mol, XLogP of 6.37, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]pyrazin-2-amine;4-methyl-1H-pyrazole;N-[[4-(4-methylpyrazol-1-yl)phenyl]methyl]pyrazin-2-amine;trans-(1R,2R)-cyclohexane-1,2-diamine is sourced from PubChem (CID 162019169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).