2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C27H36N6O3S — CID 67517410

IUPAC2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1C(C)(C)C
InChIInChI=1S/C27H36N6O3S/c1-19-18-29-26(30-20-10-12-21(13-11-20)36-17-16-33-14-5-6-15-33)32-25(19)31-22-8-7-9-23(37(28,34)35)24(22)27(2,3)4/h7-13,18H,5-6,14-17H2,1-4H3,(H2,28,34,35)(H2,29,30,31,32)
InChIKeySWCDDPTVFYWWHA-UHFFFAOYSA-N
MW524.69 g/mol
LogP4.69
Rot. Bonds9

About 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 67517410) has the molecular formula C27H36N6O3S and a molecular weight of 524.69 g/mol. Its IUPAC name is 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID67517410
Molecular FormulaC27H36N6O3S
Molecular Weight524.69 g/mol
Exact Mass524.26
IUPAC Name2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1C(C)(C)C
InChIInChI=1S/C27H36N6O3S/c1-19-18-29-26(30-20-10-12-21(13-11-20)36-17-16-33-14-5-6-15-33)32-25(19)31-22-8-7-9-23(37(28,34)35)24(22)27(2,3)4/h7-13,18H,5-6,14-17H2,1-4H3,(H2,28,34,35)(H2,29,30,31,32)
InChIKeySWCDDPTVFYWWHA-UHFFFAOYSA-N
XLogP4.69
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 67517410) is 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(N)(=O)=O)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is SWCDDPTVFYWWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O3S/c1-19-18-29-26(30-20-10-12-21(13-11-20)36-17-16-33-14-5-6-15-33)32-25(19)31-22-8-7-9-23(37(28,34)35)24(22)27(2,3)4/h7-13,18H,5-6,14-17H2,1-4H3,(H2,28,34,35)(H2,29,30,31,32).
What are the key properties of 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 524.69 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67517410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).