N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

C30H43ClN6O4S — CID 77453678

IUPACN-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCc1nc(NCC2CCC(c3ccc(Cl)cc3)O2)c(C)c(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)n1
InChIInChI=1S/C30H43ClN6O4S/c1-20-28(30(38)37-17-13-25(14-18-37)36-15-11-24(12-16-36)35(3)42(4,39)40)33-21(2)34-29(20)32-19-26-9-10-27(41-26)22-5-7-23(31)8-6-22/h5-8,24-27H,9-19H2,1-4H3,(H,32,33,34)
InChIKeyADAKIQZONWBQPA-UHFFFAOYSA-N
MW619.23 g/mol
LogP4.04
Rot. Bonds8

About N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 77453678) has the molecular formula C30H43ClN6O4S and a molecular weight of 619.23 g/mol. Its IUPAC name is N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID77453678
Molecular FormulaC30H43ClN6O4S
Molecular Weight619.23 g/mol
Exact Mass618.28
IUPAC NameN-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCc1nc(NCC2CCC(c3ccc(Cl)cc3)O2)c(C)c(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)n1
InChIInChI=1S/C30H43ClN6O4S/c1-20-28(30(38)37-17-13-25(14-18-37)36-15-11-24(12-16-36)35(3)42(4,39)40)33-21(2)34-29(20)32-19-26-9-10-27(41-26)22-5-7-23(31)8-6-22/h5-8,24-27H,9-19H2,1-4H3,(H,32,33,34)
InChIKeyADAKIQZONWBQPA-UHFFFAOYSA-N
XLogP4.04
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 77453678) is N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is Cc1nc(NCC2CCC(c3ccc(Cl)cc3)O2)c(C)c(C(=O)N2CCC(N3CCC(N(C)S(C)(=O)=O)CC3)CC2)n1.
What is the InChIKey of N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is ADAKIQZONWBQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN6O4S/c1-20-28(30(38)37-17-13-25(14-18-37)36-15-11-24(12-16-36)35(3)42(4,39)40)33-21(2)34-29(20)32-19-26-9-10-27(41-26)22-5-7-23(31)8-6-22/h5-8,24-27H,9-19H2,1-4H3,(H,32,33,34).
What are the key properties of N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 619.23 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[6-[[5-(4-chlorophenyl)oxolan-2-yl]methylamino]-2,5-dimethylpyrimidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 77453678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).