7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

C22H28N8O3S — CID 144695769

IUPAC7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3sc(C(=O)N(C)CCC(=O)N(C)C)nc23)c(OC(C)C)cc1N
InChIInChI=1S/C22H28N8O3S/c1-12(2)33-16-9-14(24)13(10-23)8-15(16)27-19-18-20(26-11-25-19)34-21(28-18)22(32)30(5)7-6-17(31)29(3)4/h8-12,23H,6-7,24H2,1-5H3,(H,25,26,27)/b23-10+
InChIKeyGLIFFKPSUDNMTK-AUEPDCJTSA-N
MW484.59 g/mol
LogP2.75
Rot. Bonds9

About 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 144695769) has the molecular formula C22H28N8O3S and a molecular weight of 484.59 g/mol. Its IUPAC name is 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID144695769
Molecular FormulaC22H28N8O3S
Molecular Weight484.59 g/mol
Exact Mass484.20
IUPAC Name7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILES[H]/N=C/c1cc(Nc2ncnc3sc(C(=O)N(C)CCC(=O)N(C)C)nc23)c(OC(C)C)cc1N
InChIInChI=1S/C22H28N8O3S/c1-12(2)33-16-9-14(24)13(10-23)8-15(16)27-19-18-20(26-11-25-19)34-21(28-18)22(32)30(5)7-6-17(31)29(3)4/h8-12,23H,6-7,24H2,1-5H3,(H,25,26,27)/b23-10+
InChIKeyGLIFFKPSUDNMTK-AUEPDCJTSA-N
XLogP2.75
TPSA150.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 144695769) is 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is [H]/N=C/c1cc(Nc2ncnc3sc(C(=O)N(C)CCC(=O)N(C)C)nc23)c(OC(C)C)cc1N.
What is the InChIKey of 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is GLIFFKPSUDNMTK-AUEPDCJTSA-N. The full InChI is InChI=1S/C22H28N8O3S/c1-12(2)33-16-9-14(24)13(10-23)8-15(16)27-19-18-20(26-11-25-19)34-21(28-18)22(32)30(5)7-6-17(31)29(3)4/h8-12,23H,6-7,24H2,1-5H3,(H,25,26,27)/b23-10+.
What are the key properties of 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-5-methanimidoyl-2-propan-2-yloxyanilino)-N-[3-(dimethylamino)-3-oxopropyl]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 144695769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).