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

C28H36N8O4S2 — CID 129046579

IUPACN-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(NS(=O)(=O)C2CC2)cc(NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C28H36N8O4S2/c1-19-18-29-28(31-20-3-5-24(6-4-20)36-13-11-35(2)12-14-36)32-27(19)30-21-15-22(33-41(37,38)25-7-8-25)17-23(16-21)34-42(39,40)26-9-10-26/h3-6,15-18,25-26,33-34H,7-14H2,1-2H3,(H2,29,30,31,32)
InChIKeyCZZGIYKNCAMLPT-UHFFFAOYSA-N
MW612.78 g/mol
LogP3.83
Rot. Bonds11

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

N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide (PubChem CID 129046579) has the molecular formula C28H36N8O4S2 and a molecular weight of 612.78 g/mol. Its IUPAC name is N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
PubChem CID129046579
Molecular FormulaC28H36N8O4S2
Molecular Weight612.78 g/mol
Exact Mass612.23
IUPAC NameN-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(NS(=O)(=O)C2CC2)cc(NS(=O)(=O)C2CC2)c1
InChIInChI=1S/C28H36N8O4S2/c1-19-18-29-28(31-20-3-5-24(6-4-20)36-13-11-35(2)12-14-36)32-27(19)30-21-15-22(33-41(37,38)25-7-8-25)17-23(16-21)34-42(39,40)26-9-10-26/h3-6,15-18,25-26,33-34H,7-14H2,1-2H3,(H2,29,30,31,32)
InChIKeyCZZGIYKNCAMLPT-UHFFFAOYSA-N
XLogP3.83
TPSA148.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.78
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide (CID 129046579) is N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(NS(=O)(=O)C2CC2)cc(NS(=O)(=O)C2CC2)c1.
What is the InChIKey of N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
The InChIKey is CZZGIYKNCAMLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O4S2/c1-19-18-29-28(31-20-3-5-24(6-4-20)36-13-11-35(2)12-14-36)32-27(19)30-21-15-22(33-41(37,38)25-7-8-25)17-23(16-21)34-42(39,40)26-9-10-26/h3-6,15-18,25-26,33-34H,7-14H2,1-2H3,(H2,29,30,31,32).
What are the key properties of N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide?
N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide has a molecular weight of 612.78 g/mol, XLogP of 3.83, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylsulfonylamino)-5-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 129046579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).