N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine

C21H28N8O3S2 — CID 25253835

IUPACN-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine
SMILESCNc1ccc(-c2nc(N3CCOCC3)c3nc(CN4CCN(S(C)(=O)=O)CC4)sc3n2)cn1
InChIInChI=1S/C21H28N8O3S2/c1-22-16-4-3-15(13-23-16)19-25-20(28-9-11-32-12-10-28)18-21(26-19)33-17(24-18)14-27-5-7-29(8-6-27)34(2,30)31/h3-4,13H,5-12,14H2,1-2H3,(H,22,23)
InChIKeyVUNNDGDSXJZAIL-UHFFFAOYSA-N
MW504.64 g/mol
LogP1.10
Rot. Bonds6

About N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine

N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine (PubChem CID 25253835) has the molecular formula C21H28N8O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine
PubChem CID25253835
Molecular FormulaC21H28N8O3S2
Molecular Weight504.64 g/mol
Exact Mass504.17
IUPAC NameN-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine
SMILESCNc1ccc(-c2nc(N3CCOCC3)c3nc(CN4CCN(S(C)(=O)=O)CC4)sc3n2)cn1
InChIInChI=1S/C21H28N8O3S2/c1-22-16-4-3-15(13-23-16)19-25-20(28-9-11-32-12-10-28)18-21(26-19)33-17(24-18)14-27-5-7-29(8-6-27)34(2,30)31/h3-4,13H,5-12,14H2,1-2H3,(H,22,23)
InChIKeyVUNNDGDSXJZAIL-UHFFFAOYSA-N
XLogP1.10
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine?
The IUPAC name of N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine (CID 25253835) is N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine.
What is the SMILES notation for N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine?
The canonical SMILES for N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine is CNc1ccc(-c2nc(N3CCOCC3)c3nc(CN4CCN(S(C)(=O)=O)CC4)sc3n2)cn1.
What is the InChIKey of N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine?
The InChIKey is VUNNDGDSXJZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O3S2/c1-22-16-4-3-15(13-23-16)19-25-20(28-9-11-32-12-10-28)18-21(26-19)33-17(24-18)14-27-5-7-29(8-6-27)34(2,30)31/h3-4,13H,5-12,14H2,1-2H3,(H,22,23).
What are the key properties of N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine?
N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine has a molecular weight of 504.64 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]pyridin-2-amine is sourced from PubChem (CID 25253835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).