3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide

C25H26ClN7O2 — CID 71713180

IUPAC3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
SMILESCOc1cc(Nc2ncc(Cl)c(-c3cccc(C(=O)NCC#N)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H26ClN7O2/c1-32-10-12-33(13-11-32)21-7-6-19(15-22(21)35-2)30-25-29-16-20(26)23(31-25)17-4-3-5-18(14-17)24(34)28-9-8-27/h3-7,14-16H,9-13H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyWTANZLLBRSOYBE-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.55
Rot. Bonds7

About 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide

3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide (PubChem CID 71713180) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide.

Molecular Properties

Compound Name3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
PubChem CID71713180
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Name3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
SMILESCOc1cc(Nc2ncc(Cl)c(-c3cccc(C(=O)NCC#N)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C25H26ClN7O2/c1-32-10-12-33(13-11-32)21-7-6-19(15-22(21)35-2)30-25-29-16-20(26)23(31-25)17-4-3-5-18(14-17)24(34)28-9-8-27/h3-7,14-16H,9-13H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyWTANZLLBRSOYBE-UHFFFAOYSA-N
XLogP3.55
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-5-methoxybenzonitrile
CID 71713178
4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
2-cyano-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 168524286
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol
CID 175566702
2-[[5-chloro-2-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
CID 87172122
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]propanamide
CID 154987256
2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-(cyanomethyl)-3-methoxybenzamide
CID 87172151
4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 170790883
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-d]pyrimidin-2-amine
CID 141314522

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The IUPAC name of 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide (CID 71713180) is 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide.
What is the SMILES notation for 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The canonical SMILES for 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide is COc1cc(Nc2ncc(Cl)c(-c3cccc(C(=O)NCC#N)c3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
The InChIKey is WTANZLLBRSOYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-32-10-12-33(13-11-32)21-7-6-19(15-22(21)35-2)30-25-29-16-20(26)23(31-25)17-4-3-5-18(14-17)24(34)28-9-8-27/h3-7,14-16H,9-13H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide?
3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide has a molecular weight of 491.98 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide is sourced from PubChem (CID 71713180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).