7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane

C23H25N9OS — CID 167474730

IUPAC7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane
SMILESC1CCOC1.N#Cc1cnn2c(-c3cc(N)c(-c4nnc(N5CCNCC5)s4)cn3)ccc2c1
InChIInChI=1S/C19H17N9S.C4H8O/c20-9-12-7-13-1-2-17(28(13)24-10-12)16-8-15(21)14(11-23-16)18-25-26-19(29-18)27-5-3-22-4-6-27;1-2-4-5-3-1/h1-2,7-8,10-11,22H,3-6H2,(H2,21,23);1-4H2
InChIKeyIWYFCYDOMNVSMU-UHFFFAOYSA-N
MW475.58 g/mol
LogP2.58
Rot. Bonds3

About 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane

7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane (PubChem CID 167474730) has the molecular formula C23H25N9OS and a molecular weight of 475.58 g/mol. Its IUPAC name is 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane.

Molecular Properties

Compound Name7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane
PubChem CID167474730
Molecular FormulaC23H25N9OS
Molecular Weight475.58 g/mol
Exact Mass475.19
IUPAC Name7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane
SMILESC1CCOC1.N#Cc1cnn2c(-c3cc(N)c(-c4nnc(N5CCNCC5)s4)cn3)ccc2c1
InChIInChI=1S/C19H17N9S.C4H8O/c20-9-12-7-13-1-2-17(28(13)24-10-12)16-8-15(21)14(11-23-16)18-25-26-19(29-18)27-5-3-22-4-6-27;1-2-4-5-3-1/h1-2,7-8,10-11,22H,3-6H2,(H2,21,23);1-4H2
InChIKeyIWYFCYDOMNVSMU-UHFFFAOYSA-N
XLogP2.58
TPSA130.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.58
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane?
The IUPAC name of 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane (CID 167474730) is 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane.
What is the SMILES notation for 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane?
The canonical SMILES for 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane is C1CCOC1.N#Cc1cnn2c(-c3cc(N)c(-c4nnc(N5CCNCC5)s4)cn3)ccc2c1.
What is the InChIKey of 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane?
The InChIKey is IWYFCYDOMNVSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N9S.C4H8O/c20-9-12-7-13-1-2-17(28(13)24-10-12)16-8-15(21)14(11-23-16)18-25-26-19(29-18)27-5-3-22-4-6-27;1-2-4-5-3-1/h1-2,7-8,10-11,22H,3-6H2,(H2,21,23);1-4H2.
What are the key properties of 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane?
7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane has a molecular weight of 475.58 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-5-(5-piperazin-1-yl-1,3,4-thiadiazol-2-yl)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;oxolane is sourced from PubChem (CID 167474730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).