4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide

C26H37N9O2S — CID 134363361

IUPAC4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)N(C)C)cc2)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C26H37N9O2S/c1-18-17-21(31-30-18)27-23-22(37-6)24(35-15-13-34(14-16-35)12-11-32(2)3)29-26(28-23)38-20-9-7-19(8-10-20)25(36)33(4)5/h7-10,17H,11-16H2,1-6H3,(H2,27,28,29,30,31)
InChIKeyACJWMRSPLBKZJF-UHFFFAOYSA-N
MW539.71 g/mol
LogP2.80
Rot. Bonds10

About 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide

4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide (PubChem CID 134363361) has the molecular formula C26H37N9O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide
PubChem CID134363361
Molecular FormulaC26H37N9O2S
Molecular Weight539.71 g/mol
Exact Mass539.28
IUPAC Name4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)N(C)C)cc2)nc1N1CCN(CCN(C)C)CC1
InChIInChI=1S/C26H37N9O2S/c1-18-17-21(31-30-18)27-23-22(37-6)24(35-15-13-34(14-16-35)12-11-32(2)3)29-26(28-23)38-20-9-7-19(8-10-20)25(36)33(4)5/h7-10,17H,11-16H2,1-6H3,(H2,27,28,29,30,31)
InChIKeyACJWMRSPLBKZJF-UHFFFAOYSA-N
XLogP2.80
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.71
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide (CID 134363361) is 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)N(C)C)cc2)nc1N1CCN(CCN(C)C)CC1.
What is the InChIKey of 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide?
The InChIKey is ACJWMRSPLBKZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N9O2S/c1-18-17-21(31-30-18)27-23-22(37-6)24(35-15-13-34(14-16-35)12-11-32(2)3)29-26(28-23)38-20-9-7-19(8-10-20)25(36)33(4)5/h7-10,17H,11-16H2,1-6H3,(H2,27,28,29,30,31).
What are the key properties of 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide?
4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide has a molecular weight of 539.71 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N,N-dimethylbenzamide is sourced from PubChem (CID 134363361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).