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

C23H32N8O2S — CID 56659825

IUPACN-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(-c2cc(Nc3cc(N4CCN(C)CC4)nc(C)n3)n[nH]2)c1
InChIInChI=1S/C23H32N8O2S/c1-4-5-13-34(32,33)29-19-8-6-7-18(14-19)20-15-22(28-27-20)26-21-16-23(25-17(2)24-21)31-11-9-30(3)10-12-31/h6-8,14-16,29H,4-5,9-13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyWBYNEGUTLZQEPR-UHFFFAOYSA-N
MW484.63 g/mol
LogP3.21
Rot. Bonds9

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

N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide (PubChem CID 56659825) has the molecular formula C23H32N8O2S and a molecular weight of 484.63 g/mol. Its IUPAC name is N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide
PubChem CID56659825
Molecular FormulaC23H32N8O2S
Molecular Weight484.63 g/mol
Exact Mass484.24
IUPAC NameN-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1cccc(-c2cc(Nc3cc(N4CCN(C)CC4)nc(C)n3)n[nH]2)c1
InChIInChI=1S/C23H32N8O2S/c1-4-5-13-34(32,33)29-19-8-6-7-18(14-19)20-15-22(28-27-20)26-21-16-23(25-17(2)24-21)31-11-9-30(3)10-12-31/h6-8,14-16,29H,4-5,9-13H2,1-3H3,(H2,24,25,26,27,28)
InChIKeyWBYNEGUTLZQEPR-UHFFFAOYSA-N
XLogP3.21
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide?
The IUPAC name of N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide (CID 56659825) is N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1cccc(-c2cc(Nc3cc(N4CCN(C)CC4)nc(C)n3)n[nH]2)c1.
What is the InChIKey of N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide?
The InChIKey is WBYNEGUTLZQEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2S/c1-4-5-13-34(32,33)29-19-8-6-7-18(14-19)20-15-22(28-27-20)26-21-16-23(25-17(2)24-21)31-11-9-30(3)10-12-31/h6-8,14-16,29H,4-5,9-13H2,1-3H3,(H2,24,25,26,27,28).
What are the key properties of N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide?
N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide has a molecular weight of 484.63 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 56659825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).