3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide

C30H34N6O3S — CID 11410373

IUPAC3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide
SMILESCc1cc(C)cc(CNC(=O)CCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C30H34N6O3S/c1-19-14-20(2)16-22(15-19)18-34-27(37)13-12-26-28(29(31)36-30(32)35-26)23-6-8-24(9-7-23)33-17-21-4-10-25(11-5-21)40(3,38)39/h4-11,14-16,33H,12-13,17-18H2,1-3H3,(H,34,37)(H4,31,32,35,36)
InChIKeyFGVQBPLDXHZOLF-UHFFFAOYSA-N
MW558.71 g/mol
LogP4.19
Rot. Bonds10

About 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide

3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide (PubChem CID 11410373) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide
PubChem CID11410373
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Name3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide
SMILESCc1cc(C)cc(CNC(=O)CCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)c1
InChIInChI=1S/C30H34N6O3S/c1-19-14-20(2)16-22(15-19)18-34-27(37)13-12-26-28(29(31)36-30(32)35-26)23-6-8-24(9-7-23)33-17-21-4-10-25(11-5-21)40(3,38)39/h4-11,14-16,33H,12-13,17-18H2,1-3H3,(H,34,37)(H4,31,32,35,36)
InChIKeyFGVQBPLDXHZOLF-UHFFFAOYSA-N
XLogP4.19
TPSA153.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide?
The IUPAC name of 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide (CID 11410373) is 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide?
The canonical SMILES for 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide is Cc1cc(C)cc(CNC(=O)CCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)c1.
What is the InChIKey of 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide?
The InChIKey is FGVQBPLDXHZOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-19-14-20(2)16-22(15-19)18-34-27(37)13-12-26-28(29(31)36-30(32)35-26)23-6-8-24(9-7-23)33-17-21-4-10-25(11-5-21)40(3,38)39/h4-11,14-16,33H,12-13,17-18H2,1-3H3,(H,34,37)(H4,31,32,35,36).
What are the key properties of 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide?
3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide has a molecular weight of 558.71 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-diamino-5-[4-[(4-methylsulfonylphenyl)methylamino]phenyl]pyrimidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]propanamide is sourced from PubChem (CID 11410373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).