N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

C21H24N8O3S — CID 78323388

IUPACN-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCCOc1cc2[nH]ncc2cc1Nc1ncnc2sc(C(=O)N(C)CCC(=O)N(C)C)nc12
InChIInChI=1S/C21H24N8O3S/c1-5-32-15-9-13-12(10-24-27-13)8-14(15)25-18-17-19(23-11-22-18)33-20(26-17)21(31)29(4)7-6-16(30)28(2)3/h8-11H,5-7H2,1-4H3,(H,24,27)(H,22,23,25)
InChIKeyWPIYERCLBJHUFT-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.66
Rot. Bonds8

About N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide

N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (PubChem CID 78323388) has the molecular formula C21H24N8O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
PubChem CID78323388
Molecular FormulaC21H24N8O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC NameN-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide
SMILESCCOc1cc2[nH]ncc2cc1Nc1ncnc2sc(C(=O)N(C)CCC(=O)N(C)C)nc12
InChIInChI=1S/C21H24N8O3S/c1-5-32-15-9-13-12(10-24-27-13)8-14(15)25-18-17-19(23-11-22-18)33-20(26-17)21(31)29(4)7-6-16(30)28(2)3/h8-11H,5-7H2,1-4H3,(H,24,27)(H,22,23,25)
InChIKeyWPIYERCLBJHUFT-UHFFFAOYSA-N
XLogP2.66
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide (CID 78323388) is N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is CCOc1cc2[nH]ncc2cc1Nc1ncnc2sc(C(=O)N(C)CCC(=O)N(C)C)nc12.
What is the InChIKey of N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
The InChIKey is WPIYERCLBJHUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O3S/c1-5-32-15-9-13-12(10-24-27-13)8-14(15)25-18-17-19(23-11-22-18)33-20(26-17)21(31)29(4)7-6-16(30)28(2)3/h8-11H,5-7H2,1-4H3,(H,24,27)(H,22,23,25).
What are the key properties of N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide?
N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-3-oxopropyl]-7-[(6-ethoxy-1H-indazol-5-yl)amino]-N-methyl-[1,3]thiazolo[5,4-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 78323388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).