2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine

C19H23N7S — CID 126612775

IUPAC2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine
SMILESCc1c(C)n(-c2nc3ccccc3s2)c2ncnc(N(N)CCN(C)C)c12
InChIInChI=1S/C19H23N7S/c1-12-13(2)26(19-23-14-7-5-6-8-15(14)27-19)18-16(12)17(21-11-22-18)25(20)10-9-24(3)4/h5-8,11H,9-10,20H2,1-4H3
InChIKeyGOXKRDGAAWDQRW-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.89
Rot. Bonds5

About 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine

2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine (PubChem CID 126612775) has the molecular formula C19H23N7S and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine
PubChem CID126612775
Molecular FormulaC19H23N7S
Molecular Weight381.51 g/mol
Exact Mass381.17
IUPAC Name2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine
SMILESCc1c(C)n(-c2nc3ccccc3s2)c2ncnc(N(N)CCN(C)C)c12
InChIInChI=1S/C19H23N7S/c1-12-13(2)26(19-23-14-7-5-6-8-15(14)27-19)18-16(12)17(21-11-22-18)25(20)10-9-24(3)4/h5-8,11H,9-10,20H2,1-4H3
InChIKeyGOXKRDGAAWDQRW-UHFFFAOYSA-N
XLogP2.89
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 20898493
(Z)-N-[[10-(1,3-benzothiazol-2-yl)-11,12-dimethyl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]methoxy]-1-(4-chlorophenyl)methanimine
CID 41010201
1-[1-(1,3-benzothiazol-2-yl)-5-methylpyrazol-4-yl]-3-(dimethylamino)propan-1-one
CID 66489721
2-(2-methylbenzimidazol-1-yl)-1,3-benzothiazole
CID 79753561
N'-(7-cyclopentyl-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 166241604
N-(1,3-benzothiazol-2-ylmethyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 8567987
2-(2-methyl-4,5-dihydroimidazol-1-yl)-1,3-benzothiazole
CID 15176220
22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
CID 90250060
2-[4-(5-fluoro-6-methylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzothiazole
CID 163344643
2-(tetrazol-2-yl)-1,3-benzothiazole
CID 10130426
1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66051637
2-(22,22-dimethyl-8-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaen-8-yl)-1,3-benzothiazole
CID 90249801

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine?
The IUPAC name of 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine (CID 126612775) is 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine?
The canonical SMILES for 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine is Cc1c(C)n(-c2nc3ccccc3s2)c2ncnc(N(N)CCN(C)C)c12.
What is the InChIKey of 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine?
The InChIKey is GOXKRDGAAWDQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7S/c1-12-13(2)26(19-23-14-7-5-6-8-15(14)27-19)18-16(12)17(21-11-22-18)25(20)10-9-24(3)4/h5-8,11H,9-10,20H2,1-4H3.
What are the key properties of 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine?
2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine has a molecular weight of 381.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[7-(1,3-benzothiazol-2-yl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanamine is sourced from PubChem (CID 126612775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).