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

C20H26N6O2S — CID 135333745

IUPACN-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCC(C)Oc1ccccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)nc12
InChIInChI=1S/C20H26N6O2S/c1-13(2)28-15-9-6-5-8-14(15)24-17-16-19(23-12-22-17)29-20(25-16)18(27)21-10-7-11-26(3)4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,21,27)(H,22,23,24)
InChIKeyXNEODQHZEVILPJ-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.30
Rot. Bonds9

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

N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 135333745) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID135333745
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCC(C)Oc1ccccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)nc12
InChIInChI=1S/C20H26N6O2S/c1-13(2)28-15-9-6-5-8-14(15)24-17-16-19(23-12-22-17)29-20(25-16)18(27)21-10-7-11-26(3)4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,21,27)(H,22,23,24)
InChIKeyXNEODQHZEVILPJ-UHFFFAOYSA-N
XLogP3.30
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 135333745) is N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is CC(C)Oc1ccccc1Nc1ncnc2sc(C(=O)NCCCN(C)C)nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is XNEODQHZEVILPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-13(2)28-15-9-6-5-8-14(15)24-17-16-19(23-12-22-17)29-20(25-16)18(27)21-10-7-11-26(3)4/h5-6,8-9,12-13H,7,10-11H2,1-4H3,(H,21,27)(H,22,23,24).
What are the key properties of N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 414.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-7-(2-propan-2-yloxyanilino)-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 135333745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).