2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole

C21H21N7S — CID 118684943

IUPAC2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole
SMILESc1cn(-c2ccc(-c3csc(N4CCCn5nc6c(c54)CCCC6)n3)nc2)cn1
InChIInChI=1S/C21H21N7S/c1-2-5-17-16(4-1)20-27(9-3-10-28(20)25-17)21-24-19(13-29-21)18-7-6-15(12-23-18)26-11-8-22-14-26/h6-8,11-14H,1-5,9-10H2
InChIKeyVJYIDTZIDNYIKY-UHFFFAOYSA-N
MW403.52 g/mol
LogP4.01
Rot. Bonds3

About 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole

2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole (PubChem CID 118684943) has the molecular formula C21H21N7S and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole
PubChem CID118684943
Molecular FormulaC21H21N7S
Molecular Weight403.52 g/mol
Exact Mass403.16
IUPAC Name2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole
SMILESc1cn(-c2ccc(-c3csc(N4CCCn5nc6c(c54)CCCC6)n3)nc2)cn1
InChIInChI=1S/C21H21N7S/c1-2-5-17-16(4-1)20-27(9-3-10-28(20)25-17)21-24-19(13-29-21)18-7-6-15(12-23-18)26-11-8-22-14-26/h6-8,11-14H,1-5,9-10H2
InChIKeyVJYIDTZIDNYIKY-UHFFFAOYSA-N
XLogP4.01
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole?
The IUPAC name of 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole (CID 118684943) is 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole.
What is the SMILES notation for 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole?
The canonical SMILES for 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole is c1cn(-c2ccc(-c3csc(N4CCCn5nc6c(c54)CCCC6)n3)nc2)cn1.
What is the InChIKey of 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole?
The InChIKey is VJYIDTZIDNYIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S/c1-2-5-17-16(4-1)20-27(9-3-10-28(20)25-17)21-24-19(13-29-21)18-7-6-15(12-23-18)26-11-8-22-14-26/h6-8,11-14H,1-5,9-10H2.
What are the key properties of 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole?
2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole has a molecular weight of 403.52 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-b]indazol-1-yl)-4-(5-imidazol-1-yl-2-pyridinyl)-1,3-thiazole is sourced from PubChem (CID 118684943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).