N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine

C21H27N7O2S2 — CID 164618875

IUPACN,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(S(C)(=O)=O)CC4)c3)ncc2C)s1
InChIInChI=1S/C21H27N7O2S2/c1-14-13-23-20(26-18(14)19-15(2)24-21(22-3)31-19)25-16-6-5-7-17(12-16)27-8-10-28(11-9-27)32(4,29)30/h5-7,12-13H,8-11H2,1-4H3,(H,22,24)(H,23,25,26)
InChIKeyBSUDUKKQFRGZBK-UHFFFAOYSA-N
MW473.63 g/mol
LogP3.08
Rot. Bonds6

About N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine

N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 164618875) has the molecular formula C21H27N7O2S2 and a molecular weight of 473.63 g/mol. Its IUPAC name is N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID164618875
Molecular FormulaC21H27N7O2S2
Molecular Weight473.63 g/mol
Exact Mass473.17
IUPAC NameN,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(S(C)(=O)=O)CC4)c3)ncc2C)s1
InChIInChI=1S/C21H27N7O2S2/c1-14-13-23-20(26-18(14)19-15(2)24-21(22-3)31-19)25-16-6-5-7-17(12-16)27-8-10-28(11-9-27)32(4,29)30/h5-7,12-13H,8-11H2,1-4H3,(H,22,24)(H,23,25,26)
InChIKeyBSUDUKKQFRGZBK-UHFFFAOYSA-N
XLogP3.08
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 164618875) is N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine is CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(S(C)(=O)=O)CC4)c3)ncc2C)s1.
What is the InChIKey of N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is BSUDUKKQFRGZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S2/c1-14-13-23-20(26-18(14)19-15(2)24-21(22-3)31-19)25-16-6-5-7-17(12-16)27-8-10-28(11-9-27)32(4,29)30/h5-7,12-13H,8-11H2,1-4H3,(H,22,24)(H,23,25,26).
What are the key properties of N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 473.63 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-5-[5-methyl-2-[3-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 164618875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).