2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C21H27N5O2S — CID 59519308

IUPAC2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(CNCCCOC)ccc3C)nc(N)nc2s1
InChIInChI=1S/C21H27N5O2S/c1-4-24-19(27)17-11-16-18(25-21(22)26-20(16)29-17)15-10-14(7-6-13(15)2)12-23-8-5-9-28-3/h6-7,10-11,23H,4-5,8-9,12H2,1-3H3,(H,24,27)(H2,22,25,26)
InChIKeyOMEGDMHZPGGCRI-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.12
Rot. Bonds9

About 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide

2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59519308) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59519308
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(CNCCCOC)ccc3C)nc(N)nc2s1
InChIInChI=1S/C21H27N5O2S/c1-4-24-19(27)17-11-16-18(25-21(22)26-20(16)29-17)15-10-14(7-6-13(15)2)12-23-8-5-9-28-3/h6-7,10-11,23H,4-5,8-9,12H2,1-3H3,(H,24,27)(H2,22,25,26)
InChIKeyOMEGDMHZPGGCRI-UHFFFAOYSA-N
XLogP3.12
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[5-[(cyclopropylamino)methyl]-2-methylphenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 59519246
2-amino-4-(2,6-dimethylphenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 11359320
2-amino-4-[5-(butylaminomethyl)-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carbaldehyde;N-methylethanamine
CID 143009687
2-amino-N-(2-amino-2-oxoethyl)-4-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11256775
2-amino-4-(2,4-dichlorophenyl)-N-(2-hydroxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59519348
2-amino-4-[2,4-dichloro-5-(oxolan-2-ylmethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 59519270
2-amino-4-[2,4-dichloro-5-(pyridin-2-ylmethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 59519264
N-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 121479827
2-amino-N-ethyl-4-[(Z)-N-methoxy-C-thiophen-2-ylcarbonimidoyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 143267005
2-amino-4-phenyl-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 11176281
2-amino-4-(2,4-dichlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 59519322
2-amino-4-(4,7-dichloro-3-hydroxycyclohepta-1,3,6-trien-1-yl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 143282507

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 59519308) is 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide is CCNC(=O)c1cc2c(-c3cc(CNCCCOC)ccc3C)nc(N)nc2s1.
What is the InChIKey of 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is OMEGDMHZPGGCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-4-24-19(27)17-11-16-18(25-21(22)26-20(16)29-17)15-10-14(7-6-13(15)2)12-23-8-5-9-28-3/h6-7,10-11,23H,4-5,8-9,12H2,1-3H3,(H,24,27)(H2,22,25,26).
What are the key properties of 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-ethyl-4-[5-[(3-methoxypropylamino)methyl]-2-methylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59519308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).