7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C19H17N7S — CID 146382312

IUPAC7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1
InChIInChI=1S/C19H17N7S/c1-11(2)23-16-7-17(21-10-15(16)19-25-24-12(3)27-19)18-5-4-14-6-13(8-20)9-22-26(14)18/h4-7,9-11H,1-3H3,(H,21,23)
InChIKeyOPYMMBCYGHNKRM-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.92
Rot. Bonds4

About 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146382312) has the molecular formula C19H17N7S and a molecular weight of 375.46 g/mol. Its IUPAC name is 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146382312
Molecular FormulaC19H17N7S
Molecular Weight375.46 g/mol
Exact Mass375.13
IUPAC Name7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1
InChIInChI=1S/C19H17N7S/c1-11(2)23-16-7-17(21-10-15(16)19-25-24-12(3)27-19)18-5-4-14-6-13(8-20)9-22-26(14)18/h4-7,9-11H,1-3H3,(H,21,23)
InChIKeyOPYMMBCYGHNKRM-UHFFFAOYSA-N
XLogP3.92
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146382312) is 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is Cc1nnc(-c2cnc(-c3ccc4cc(C#N)cnn34)cc2NC(C)C)s1.
What is the InChIKey of 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is OPYMMBCYGHNKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7S/c1-11(2)23-16-7-17(21-10-15(16)19-25-24-12(3)27-19)18-5-4-14-6-13(8-20)9-22-26(14)18/h4-7,9-11H,1-3H3,(H,21,23).
What are the key properties of 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 375.46 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146382312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).