N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide

C24H30N8O2S — CID 91544778

IUPACN-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccc(NS(=O)(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H30N8O2S/c1-17-15-23(29-28-17)26-22-16-24(32-13-11-31(2)12-14-32)27-21(25-22)10-5-18-3-6-19(7-4-18)30-35(33,34)20-8-9-20/h3-7,10,15-16,20,30H,8-9,11-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyCHRSQDOGZLYSPA-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.08
Rot. Bonds8

About N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide

N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide (PubChem CID 91544778) has the molecular formula C24H30N8O2S and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide
PubChem CID91544778
Molecular FormulaC24H30N8O2S
Molecular Weight494.63 g/mol
Exact Mass494.22
IUPAC NameN-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccc(NS(=O)(=O)C4CC4)cc3)n2)n[nH]1
InChIInChI=1S/C24H30N8O2S/c1-17-15-23(29-28-17)26-22-16-24(32-13-11-31(2)12-14-32)27-21(25-22)10-5-18-3-6-19(7-4-18)30-35(33,34)20-8-9-20/h3-7,10,15-16,20,30H,8-9,11-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyCHRSQDOGZLYSPA-UHFFFAOYSA-N
XLogP3.08
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 46219448
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine
CID 157423005
N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 91155794
N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine
CID 67429194
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)pyrimidin-4-amine
CID 25128353
2-(4-hydrazinylphenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 138461050
2-[(E)-2-(4-iodophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-4,5-diamine
CID 163898504
2-[2-(4-fluorophenyl)ethenyl]-6-N-(5-methyl-1H-pyrazol-3-yl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 90977357
N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethenyl)pyrimidin-4-yl]-1H-indazol-3-amine
CID 90754084

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide (CID 91544778) is N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccc(NS(=O)(=O)C4CC4)cc3)n2)n[nH]1.
What is the InChIKey of N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide?
The InChIKey is CHRSQDOGZLYSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2S/c1-17-15-23(29-28-17)26-22-16-24(32-13-11-31(2)12-14-32)27-21(25-22)10-5-18-3-6-19(7-4-18)30-35(33,34)20-8-9-20/h3-7,10,15-16,20,30H,8-9,11-14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide?
N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide has a molecular weight of 494.63 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 91544778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).