1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine

C39H52N12 — CID 122206251

IUPAC1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine
SMILESCc1c(CNc2ccn(C)n2)c(C)c(Cc2c(C)c(CNc3ccn(C)n3)c(C)c(CNc3ccn(C)n3)c2C)c(C)c1CNc1ccn(C)n1
InChIInChI=1S/C39H52N12/c1-24-30(25(2)33(21-41-37-12-16-49(8)45-37)28(5)32(24)20-40-36-11-15-48(7)44-36)19-31-26(3)34(22-42-38-13-17-50(9)46-38)29(6)35(27(31)4)23-43-39-14-18-51(10)47-39/h11-18H,19-23H2,1-10H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)
InChIKeyLROUXOBFYXRIJO-UHFFFAOYSA-N
MW688.93 g/mol
LogP6.51
Rot. Bonds14

About 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine

1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine (PubChem CID 122206251) has the molecular formula C39H52N12 and a molecular weight of 688.93 g/mol. Its IUPAC name is 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine
PubChem CID122206251
Molecular FormulaC39H52N12
Molecular Weight688.93 g/mol
Exact Mass688.44
IUPAC Name1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine
SMILESCc1c(CNc2ccn(C)n2)c(C)c(Cc2c(C)c(CNc3ccn(C)n3)c(C)c(CNc3ccn(C)n3)c2C)c(C)c1CNc1ccn(C)n1
InChIInChI=1S/C39H52N12/c1-24-30(25(2)33(21-41-37-12-16-49(8)45-37)28(5)32(24)20-40-36-11-15-48(7)44-36)19-31-26(3)34(22-42-38-13-17-50(9)46-38)29(6)35(27(31)4)23-43-39-14-18-51(10)47-39/h11-18H,19-23H2,1-10H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)
InChIKeyLROUXOBFYXRIJO-UHFFFAOYSA-N
XLogP6.51
TPSA119.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.93
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine with MolForge

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-amine;hydrochloride
CID 126963985
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpyrazol-3-amine
CID 71971585
N-[(4-iodophenyl)methyl]-1-methylpyrazol-3-amine
CID 79778850
1-methyl-N-[(1-methylpyrrol-3-yl)methyl]pyrazol-3-amine
CID 66400028
1-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-amine
CID 131181946
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-methylpyrazol-3-amine
CID 79778271
1-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrazol-3-amine
CID 60808842
1-methyl-N-[(3-methyl-2-pyridinyl)methyl]pyrazol-3-amine
CID 112650247
1-methyl-N-[(4-methylthiadiazol-5-yl)methyl]pyrazol-3-amine
CID 130599823
N-[(2-ethylphenyl)methyl]-1-methylpyrazol-3-amine
CID 62392134
2-[(1-methylpyrazol-3-yl)amino]ethanol
CID 23443606
N-methyl-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzamide
CID 54888919

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine?
The IUPAC name of 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine (CID 122206251) is 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine.
What is the SMILES notation for 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine?
The canonical SMILES for 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine is Cc1c(CNc2ccn(C)n2)c(C)c(Cc2c(C)c(CNc3ccn(C)n3)c(C)c(CNc3ccn(C)n3)c2C)c(C)c1CNc1ccn(C)n1.
What is the InChIKey of 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine?
The InChIKey is LROUXOBFYXRIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N12/c1-24-30(25(2)33(21-41-37-12-16-49(8)45-37)28(5)32(24)20-40-36-11-15-48(7)44-36)19-31-26(3)34(22-42-38-13-17-50(9)46-38)29(6)35(27(31)4)23-43-39-14-18-51(10)47-39/h11-18H,19-23H2,1-10H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47).
What are the key properties of 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine?
1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine has a molecular weight of 688.93 g/mol, XLogP of 6.51, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[[2,4,6-trimethyl-3-[[(1-methylpyrazol-3-yl)amino]methyl]-5-[[2,4,6-trimethyl-3,5-bis[[(1-methylpyrazol-3-yl)amino]methyl]phenyl]methyl]phenyl]methyl]pyrazol-3-amine is sourced from PubChem (CID 122206251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).