4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

C33H37N7 — CID 144506773

IUPAC4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESC=C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccc2c(c1)CCCC2N1CCN(C)CC1
InChIInChI=1S/C33H37N7/c1-23-9-11-28(21-31(23)38-33-35-15-13-30(37-33)27-7-5-14-34-22-27)36-24(2)25-10-12-29-26(20-25)6-4-8-32(29)40-18-16-39(3)17-19-40/h5,7,9-15,20-22,32,36H,2,4,6,8,16-19H2,1,3H3,(H,35,37,38)
InChIKeyZBJADEVEPGRMIN-UHFFFAOYSA-N
MW531.71 g/mol
LogP6.30
Rot. Bonds7

About 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine

4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (PubChem CID 144506773) has the molecular formula C33H37N7 and a molecular weight of 531.71 g/mol. Its IUPAC name is 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
PubChem CID144506773
Molecular FormulaC33H37N7
Molecular Weight531.71 g/mol
Exact Mass531.31
IUPAC Name4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
SMILESC=C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccc2c(c1)CCCC2N1CCN(C)CC1
InChIInChI=1S/C33H37N7/c1-23-9-11-28(21-31(23)38-33-35-15-13-30(37-33)27-7-5-14-34-22-27)36-24(2)25-10-12-29-26(20-25)6-4-8-32(29)40-18-16-39(3)17-19-40/h5,7,9-15,20-22,32,36H,2,4,6,8,16-19H2,1,3H3,(H,35,37,38)
InChIKeyZBJADEVEPGRMIN-UHFFFAOYSA-N
XLogP6.30
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine with MolForge

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Related Compounds

4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 162645174
4-methyl-3-N-(4-pyridin-3-ylpyrimidin-2-yl)-1-N-[1-[3-(trifluoromethylsulfonyl)phenyl]ethenyl]benzene-1,3-diamine
CID 143858777
N-[5-[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 141270433
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 11202429
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;1-oxidopiperidin-1-ium
CID 155885551
(4-cyclopentylpiperazin-1-yl)-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methanone
CID 67214224
methanesulfonic acid;4-[(4-methyl-1,4-diazepan-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 86595339
tert-butyl 6-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 68722684
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide
CID 155689014
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine (CID 144506773) is 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is C=C(Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccc2c(c1)CCCC2N1CCN(C)CC1.
What is the InChIKey of 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
The InChIKey is ZBJADEVEPGRMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7/c1-23-9-11-28(21-31(23)38-33-35-15-13-30(37-33)27-7-5-14-34-22-27)36-24(2)25-10-12-29-26(20-25)6-4-8-32(29)40-18-16-39(3)17-19-40/h5,7,9-15,20-22,32,36H,2,4,6,8,16-19H2,1,3H3,(H,35,37,38).
What are the key properties of 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine?
4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine has a molecular weight of 531.71 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[1-[5-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-yl]ethenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 144506773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).