N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide

C25H33N7O2S — CID 129046526

IUPACN-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1
InChIInChI=1S/C25H33N7O2S/c1-4-16-35(33,34)30-22-7-5-6-21(17-22)27-24-19(2)18-26-25(29-24)28-20-8-10-23(11-9-20)32-14-12-31(3)13-15-32/h5-11,17-18,30H,4,12-16H2,1-3H3,(H2,26,27,28,29)
InChIKeyFBNKDAFNMDVPSE-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.18
Rot. Bonds9

About N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide

N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide (PubChem CID 129046526) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide
PubChem CID129046526
Molecular FormulaC25H33N7O2S
Molecular Weight495.65 g/mol
Exact Mass495.24
IUPAC NameN-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1
InChIInChI=1S/C25H33N7O2S/c1-4-16-35(33,34)30-22-7-5-6-21(17-22)27-24-19(2)18-26-25(29-24)28-20-8-10-23(11-9-20)32-14-12-31(3)13-15-32/h5-11,17-18,30H,4,12-16H2,1-3H3,(H2,26,27,28,29)
InChIKeyFBNKDAFNMDVPSE-UHFFFAOYSA-N
XLogP4.18
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide (CID 129046526) is N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1.
What is the InChIKey of N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide?
The InChIKey is FBNKDAFNMDVPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-4-16-35(33,34)30-22-7-5-6-21(17-22)27-24-19(2)18-26-25(29-24)28-20-8-10-23(11-9-20)32-14-12-31(3)13-15-32/h5-11,17-18,30H,4,12-16H2,1-3H3,(H2,26,27,28,29).
What are the key properties of N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide?
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide has a molecular weight of 495.65 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 129046526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).