4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C24H31N5O3S — CID 123165238

IUPAC4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4cc(C)c(C)cn4)c23)C1
InChIInChI=1S/C24H31N5O3S/c1-15-11-20(25-13-16(15)2)28-22-21-18-6-5-17(12-19(18)33-23(21)27-14-26-22)24(30)29(7-9-31-3)8-10-32-4/h11,13-14,17H,5-10,12H2,1-4H3,(H,25,26,27,28)
InChIKeyUABVAPSVYAJULL-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.67
Rot. Bonds9

About 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 123165238) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID123165238
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCOCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4cc(C)c(C)cn4)c23)C1
InChIInChI=1S/C24H31N5O3S/c1-15-11-20(25-13-16(15)2)28-22-21-18-6-5-17(12-19(18)33-23(21)27-14-26-22)24(30)29(7-9-31-3)8-10-32-4/h11,13-14,17H,5-10,12H2,1-4H3,(H,25,26,27,28)
InChIKeyUABVAPSVYAJULL-UHFFFAOYSA-N
XLogP3.67
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 123165238) is 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COCCN(CCOC)C(=O)C1CCc2c(sc3ncnc(Nc4cc(C)c(C)cn4)c23)C1.
What is the InChIKey of 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is UABVAPSVYAJULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-15-11-20(25-13-16(15)2)28-22-21-18-6-5-17(12-19(18)33-23(21)27-14-26-22)24(30)29(7-9-31-3)8-10-32-4/h11,13-14,17H,5-10,12H2,1-4H3,(H,25,26,27,28).
What are the key properties of 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-2-pyridinyl)amino]-N,N-bis(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123165238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).