4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine

C22H26N8O3S2 — CID 58508116

IUPAC4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2nc3nc(-c4cccc5[nH]cnc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C22H26N8O3S2/c1-35(31,32)30-7-5-28(6-8-30)13-17-25-21-19(34-17)22(29-9-11-33-12-10-29)27-20(26-21)15-3-2-4-16-18(15)24-14-23-16/h2-4,14H,5-13H2,1H3,(H,23,24)
InChIKeyYGAJBSGHDCYORK-UHFFFAOYSA-N
MW514.64 g/mol
LogP1.54
Rot. Bonds5

About 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine

4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine (PubChem CID 58508116) has the molecular formula C22H26N8O3S2 and a molecular weight of 514.64 g/mol. Its IUPAC name is 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
PubChem CID58508116
Molecular FormulaC22H26N8O3S2
Molecular Weight514.64 g/mol
Exact Mass514.16
IUPAC Name4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2nc3nc(-c4cccc5[nH]cnc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C22H26N8O3S2/c1-35(31,32)30-7-5-28(6-8-30)13-17-25-21-19(34-17)22(29-9-11-33-12-10-29)27-20(26-21)15-3-2-4-16-18(15)24-14-23-16/h2-4,14H,5-13H2,1H3,(H,23,24)
InChIKeyYGAJBSGHDCYORK-UHFFFAOYSA-N
XLogP1.54
TPSA120.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.64
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 58507960
4-[2-(1H-imidazo[4,5-b]pyridin-6-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 24995428
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761
1-hydroxy-9-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2H-indazol-3-yl]nonan-2-one
CID 148698093
4-[2-(1H-indazol-4-yl)-9-(2-methoxyethyl)-8-[(4-methylsulfonylpiperazin-1-yl)methyl]purin-6-yl]morpholine
CID 44543871
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
4-[2-(1H-indazol-4-yl)-6-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59593168
N-hydroxy-7-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indazol-3-yl]amino]heptanamide
CID 59474311
5-[2-[(4-methylpiperazin-1-yl)methyl]-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]-4-(trifluoromethyl)pyrimidin-2-amine;sulfur monoxide
CID 159954925
4-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-methylsulfonylpiperidin-4-ol
CID 59592875
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
4-[2-(2-methyl-3H-benzimidazol-5-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24995106

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine (CID 58508116) is 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine is CS(=O)(=O)N1CCN(Cc2nc3nc(-c4cccc5[nH]cnc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
The InChIKey is YGAJBSGHDCYORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3S2/c1-35(31,32)30-7-5-28(6-8-30)13-17-25-21-19(34-17)22(29-9-11-33-12-10-29)27-20(26-21)15-3-2-4-16-18(15)24-14-23-16/h2-4,14H,5-13H2,1H3,(H,23,24).
What are the key properties of 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine has a molecular weight of 514.64 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 58508116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).