N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide

C29H36ClN7O4S — CID 118722222

IUPACN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3CN(C(=O)CCCN(C)C)C3)c2)ncc1Cl
InChIInChI=1S/C29H36ClN7O4S/c1-19(2)42(40,41)25-12-6-5-11-24(25)34-27-23(30)16-31-29(35-27)33-22-10-7-9-21(15-22)32-28(39)20-17-37(18-20)26(38)13-8-14-36(3)4/h5-7,9-12,15-16,19-20H,8,13-14,17-18H2,1-4H3,(H,32,39)(H2,31,33,34,35)
InChIKeyFYBQYJIHDABNSZ-UHFFFAOYSA-N
MW614.17 g/mol
LogP4.54
Rot. Bonds12

About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide (PubChem CID 118722222) has the molecular formula C29H36ClN7O4S and a molecular weight of 614.17 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide
PubChem CID118722222
Molecular FormulaC29H36ClN7O4S
Molecular Weight614.17 g/mol
Exact Mass613.22
IUPAC NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3CN(C(=O)CCCN(C)C)C3)c2)ncc1Cl
InChIInChI=1S/C29H36ClN7O4S/c1-19(2)42(40,41)25-12-6-5-11-24(25)34-27-23(30)16-31-29(35-27)33-22-10-7-9-21(15-22)32-28(39)20-17-37(18-20)26(38)13-8-14-36(3)4/h5-7,9-12,15-16,19-20H,8,13-14,17-18H2,1-4H3,(H,32,39)(H2,31,33,34,35)
InChIKeyFYBQYJIHDABNSZ-UHFFFAOYSA-N
XLogP4.54
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.17
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide (CID 118722222) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)C3CN(C(=O)CCCN(C)C)C3)c2)ncc1Cl.
What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide?
The InChIKey is FYBQYJIHDABNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN7O4S/c1-19(2)42(40,41)25-12-6-5-11-24(25)34-27-23(30)16-31-29(35-27)33-22-10-7-9-21(15-22)32-28(39)20-17-37(18-20)26(38)13-8-14-36(3)4/h5-7,9-12,15-16,19-20H,8,13-14,17-18H2,1-4H3,(H,32,39)(H2,31,33,34,35).
What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide?
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide has a molecular weight of 614.17 g/mol, XLogP of 4.54, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide is sourced from PubChem (CID 118722222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).