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

C22H26N8OS — CID 58507960

IUPAC4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
SMILESCN1CCN(Cc2nc3nc(-c4ccc5nc[nH]c5c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C22H26N8OS/c1-28-4-6-29(7-5-28)13-18-25-21-19(32-18)22(30-8-10-31-11-9-30)27-20(26-21)15-2-3-16-17(12-15)24-14-23-16/h2-3,12,14H,4-11,13H2,1H3,(H,23,24)
InChIKeyBWIYXEDEAKDIPK-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.21
Rot. Bonds4

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

4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine (PubChem CID 58507960) has the molecular formula C22H26N8OS and a molecular weight of 450.57 g/mol. Its IUPAC name is 4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
PubChem CID58507960
Molecular FormulaC22H26N8OS
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Name4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
SMILESCN1CCN(Cc2nc3nc(-c4ccc5nc[nH]c5c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C22H26N8OS/c1-28-4-6-29(7-5-28)13-18-25-21-19(32-18)22(30-8-10-31-11-9-30)27-20(26-21)15-2-3-16-17(12-15)24-14-23-16/h2-3,12,14H,4-11,13H2,1H3,(H,23,24)
InChIKeyBWIYXEDEAKDIPK-UHFFFAOYSA-N
XLogP2.21
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[5-(1H-benzimidazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 58508116
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-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24947792
4-[2-(2-methyl-3H-benzimidazol-5-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24995106
4-[2-(1H-indol-6-yl)-7H-purin-6-yl]morpholine
CID 46225260
4-[2-(6-methoxy-1H-indol-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24938257
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
4-[[2-(3H-benzimidazol-5-yl)phenyl]methyl]morpholine
CID 29185404
4-[5-(5-fluoro-1H-indol-4-yl)-2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 25127688
4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile
CID 24936486
1-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-ol;4-methylmorpholine
CID 69395746
2-[4-[[5-(5-fluoro-1H-indol-4-yl)-7-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]methyl]piperazin-1-yl]prop-2-enamide
CID 88975509

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine (CID 58507960) is 4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine is CN1CCN(Cc2nc3nc(-c4ccc5nc[nH]c5c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
The InChIKey is BWIYXEDEAKDIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8OS/c1-28-4-6-29(7-5-28)13-18-25-21-19(32-18)22(30-8-10-31-11-9-30)27-20(26-21)15-2-3-16-17(12-15)24-14-23-16/h2-3,12,14H,4-11,13H2,1H3,(H,23,24).
What are the key properties of 4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine?
4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine has a molecular weight of 450.57 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3H-benzimidazol-5-yl)-2-[(4-methylpiperazin-1-yl)methyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 58507960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).