4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C28H32N8O — CID 77108359

IUPAC4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)nc1-c1cnn(C)c1
InChIInChI=1S/C28H32N8O/c1-20-16-29-28(33-26(20)23-17-30-35(3)19-23)32-25-10-6-22(7-11-25)27(37)31-24-8-4-21(5-9-24)18-36-14-12-34(2)13-15-36/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,31,37)(H,29,32,33)
InChIKeyGKUKZANAHUBAFP-UHFFFAOYSA-N
MW496.62 g/mol
LogP3.93
Rot. Bonds7

About 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 77108359) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID77108359
Molecular FormulaC28H32N8O
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESCc1cnc(Nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)nc1-c1cnn(C)c1
InChIInChI=1S/C28H32N8O/c1-20-16-29-28(33-26(20)23-17-30-35(3)19-23)32-25-10-6-22(7-11-25)27(37)31-24-8-4-21(5-9-24)18-36-14-12-34(2)13-15-36/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,31,37)(H,29,32,33)
InChIKeyGKUKZANAHUBAFP-UHFFFAOYSA-N
XLogP3.93
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propan-2-one
CID 147564739
2-methyl-2-[4-[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]phenyl]propanenitrile
CID 66576870
5-[(5-methyl-4-phenylpyrimidin-2-yl)amino]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]pyridine-3-carboxamide
CID 25127667
4-(dimethylamino)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 108743672
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
N-[(2S)-butan-2-yl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 69093738
3-[2-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-5-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
CID 154640524
N-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-1-carboxamide
CID 69093827
4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 127025205
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 77108359) is 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is Cc1cnc(Nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2)nc1-c1cnn(C)c1.
What is the InChIKey of 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is GKUKZANAHUBAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O/c1-20-16-29-28(33-26(20)23-17-30-35(3)19-23)32-25-10-6-22(7-11-25)27(37)31-24-8-4-21(5-9-24)18-36-14-12-34(2)13-15-36/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,31,37)(H,29,32,33).
What are the key properties of 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 496.62 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 77108359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).