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

C24H29N8O2S+ — CID 59605666

IUPAC4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
SMILESc1ccc2c(c1)[nH]c[n+]2-c1nc(N2CCOCC2)c2nc(CN3CC(N4CCOCC4)C3)sc2n1
InChIInChI=1S/C24H28N8O2S/c1-2-4-19-18(3-1)25-16-32(19)24-27-22(31-7-11-34-12-8-31)21-23(28-24)35-20(26-21)15-29-13-17(14-29)30-5-9-33-10-6-30/h1-4,16-17H,5-15H2/p+1
InChIKeyBOMHTKGUFCIQDS-UHFFFAOYSA-O
MW493.62 g/mol
LogP1.20
Rot. Bonds5

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

4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine (PubChem CID 59605666) has the molecular formula C24H29N8O2S+ and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
PubChem CID59605666
Molecular FormulaC24H29N8O2S+
Molecular Weight493.62 g/mol
Exact Mass493.21
IUPAC Name4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine
SMILESc1ccc2c(c1)[nH]c[n+]2-c1nc(N2CCOCC2)c2nc(CN3CC(N4CCOCC4)C3)sc2n1
InChIInChI=1S/C24H28N8O2S/c1-2-4-19-18(3-1)25-16-32(19)24-27-22(31-7-11-34-12-8-31)21-23(28-24)35-20(26-21)15-29-13-17(14-29)30-5-9-33-10-6-30/h1-4,16-17H,5-15H2/p+1
InChIKeyBOMHTKGUFCIQDS-UHFFFAOYSA-O
XLogP1.20
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-morpholinyl)-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-(3-thiophenyl)-6-purinamine
CID 45100431
N2-(1-Acryloyl-4-piperidinyl)-6-(4-morpholinylmethyl)-N4-[1,3]thiazolo[5,4-b]pyridin-2-yl-2,4-pyrimidinediamine (3)
CID 56940983
1-[(3s)-3-{[4-(Morpholin-4-Ylmethyl)-6-([1,3]thiazolo[5,4-B]pyridin-2-Ylamino)pyrimidin-2-Yl]amino}pyrrolidin-1-Yl]prop-2-En-1-One
CID 56940984
(trans)-4-((4-(Morpholinomethyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl)amino)cyclohexanol (1)
CID 87070336
2-(1-(2-morpholinobenzyl)-4-phenyl-1H-imidazol-5-yl)thiazolo[5,4-d]pyrimidin-7-amine
CID 45375946
N,N-dimethyl-1-((2-(2-methyl-1H-benzo[d]imidazol-1-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)piperidin-4-amine
CID 57506741
4-(6-((2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl)methyl)-2-(2-ethyl-1H-benzo[d]imidazol-1-yl)thieno[3,2-d]pyrimidin-4-yl)morpholine
CID 57506744
1-((2-(1H-benzo[d]imidazol-1-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N,N-dimethylpiperidin-4-amine
CID 59605427
4-[[2-(2-Ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-2-one
CID 162656386
2-[4-[[2-(2-Ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-3-oxopiperazin-1-yl]acetamide
CID 162660281
2-[4-[[2-(2-Ethylbenzimidazol-1-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-oxopiperazin-1-yl]acetamide
CID 162675235
N-(cis-2-{[4-(4-Morpholinylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyrimidinyl]amino}cyclohexyl)-2-propenamide (4)
CID 124201736

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine (CID 59605666) is 4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine is c1ccc2c(c1)[nH]c[n+]2-c1nc(N2CCOCC2)c2nc(CN3CC(N4CCOCC4)C3)sc2n1.
What is the InChIKey of 4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?
The InChIKey is BOMHTKGUFCIQDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N8O2S/c1-2-4-19-18(3-1)25-16-32(19)24-27-22(31-7-11-34-12-8-31)21-23(28-24)35-20(26-21)15-29-13-17(14-29)30-5-9-33-10-6-30/h1-4,16-17H,5-15H2/p+1.
What are the key properties of 4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine?
4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine has a molecular weight of 493.62 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3H-benzimidazol-1-ium-1-yl)-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 59605666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).