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

C25H33N7O2S — CID 118889532

IUPACN-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)C)c1
InChIInChI=1S/C25H33N7O2S/c1-18(2)35(33,34)30-22-7-5-6-21(16-22)27-24-19(3)17-26-25(29-24)28-20-8-10-23(11-9-20)32-14-12-31(4)13-15-32/h5-11,16-18,30H,12-15H2,1-4H3,(H2,26,27,28,29)
InChIKeyXDWYDAGYCGXETJ-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.17
Rot. Bonds8

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

N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (PubChem CID 118889532) 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-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
PubChem CID118889532
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-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)C)c1
InChIInChI=1S/C25H33N7O2S/c1-18(2)35(33,34)30-22-7-5-6-21(16-22)27-24-19(3)17-26-25(29-24)28-20-8-10-23(11-9-20)32-14-12-31(4)13-15-32/h5-11,16-18,30H,12-15H2,1-4H3,(H2,26,27,28,29)
InChIKeyXDWYDAGYCGXETJ-UHFFFAOYSA-N
XLogP4.17
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.17
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-2-sulfonamide?
The IUPAC name of N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (CID 118889532) is N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)C)c1.
What is the InChIKey of N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The InChIKey is XDWYDAGYCGXETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-18(2)35(33,34)30-22-7-5-6-21(16-22)27-24-19(3)17-26-25(29-24)28-20-8-10-23(11-9-20)32-14-12-31(4)13-15-32/h5-11,16-18,30H,12-15H2,1-4H3,(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-2-sulfonamide?
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide has a molecular weight of 495.65 g/mol, XLogP of 4.17, 8 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-2-sulfonamide is sourced from PubChem (CID 118889532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).