tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate

C33H48N8O4S — CID 71016954

IUPACtert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate
SMILESCCN(CCC(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H48N8O4S/c1-8-40(32(42)45-33(4,5)6)17-16-25(3)38-46(43,44)29-11-9-10-27(22-29)35-30-24(2)23-34-31(37-30)36-26-12-14-28(15-13-26)41-20-18-39(7)19-21-41/h9-15,22-23,25,38H,8,16-21H2,1-7H3,(H2,34,35,36,37)
InChIKeyPBXKGZRQCFNUKS-UHFFFAOYSA-N
MW652.87 g/mol
LogP5.34
Rot. Bonds12

About tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate

tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate (PubChem CID 71016954) has the molecular formula C33H48N8O4S and a molecular weight of 652.87 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate
PubChem CID71016954
Molecular FormulaC33H48N8O4S
Molecular Weight652.87 g/mol
Exact Mass652.35
IUPAC Nametert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate
SMILESCCN(CCC(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H48N8O4S/c1-8-40(32(42)45-33(4,5)6)17-16-25(3)38-46(43,44)29-11-9-10-27(22-29)35-30-24(2)23-34-31(37-30)36-26-12-14-28(15-13-26)41-20-18-39(7)19-21-41/h9-15,22-23,25,38H,8,16-21H2,1-7H3,(H2,34,35,36,37)
InChIKeyPBXKGZRQCFNUKS-UHFFFAOYSA-N
XLogP5.34
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 55.34
H-Bond Donors ≤ 53
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 tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate (CID 71016954) is tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate is CCN(CCC(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate?
The InChIKey is PBXKGZRQCFNUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O4S/c1-8-40(32(42)45-33(4,5)6)17-16-25(3)38-46(43,44)29-11-9-10-27(22-29)35-30-24(2)23-34-31(37-30)36-26-12-14-28(15-13-26)41-20-18-39(7)19-21-41/h9-15,22-23,25,38H,8,16-21H2,1-7H3,(H2,34,35,36,37).
What are the key properties of tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate?
tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate has a molecular weight of 652.87 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[3-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino]butyl]carbamate is sourced from PubChem (CID 71016954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).