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

C25H25N9O2S — CID 146441562

IUPAC7-[5-[5-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(=O)N1CCN(C(=O)c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s2)CC1
InChIInChI=1S/C25H25N9O2S/c1-15(2)29-20-11-21(22-5-4-18-10-17(12-26)13-28-34(18)22)27-14-19(20)23-30-31-24(37-23)25(36)33-8-6-32(7-9-33)16(3)35/h4-5,10-11,13-15H,6-9H2,1-3H3,(H,27,29)
InChIKeySGFLRPLWBHLYGN-UHFFFAOYSA-N
MW515.60 g/mol
LogP2.91
Rot. Bonds5

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

7-[5-[5-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146441562) has the molecular formula C25H25N9O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is 7-[5-[5-(4-acetylpiperazine-1-carbonyl)-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-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146441562
Molecular FormulaC25H25N9O2S
Molecular Weight515.60 g/mol
Exact Mass515.19
IUPAC Name7-[5-[5-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(=O)N1CCN(C(=O)c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s2)CC1
InChIInChI=1S/C25H25N9O2S/c1-15(2)29-20-11-21(22-5-4-18-10-17(12-26)13-28-34(18)22)27-14-19(20)23-30-31-24(37-23)25(36)33-8-6-32(7-9-33)16(3)35/h4-5,10-11,13-15H,6-9H2,1-3H3,(H,27,29)
InChIKeySGFLRPLWBHLYGN-UHFFFAOYSA-N
XLogP2.91
TPSA132.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[5-[5-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-(4-acetylpiperazine-1-carbonyl)-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-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146441562) is 7-[5-[5-(4-acetylpiperazine-1-carbonyl)-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-(4-acetylpiperazine-1-carbonyl)-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-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(=O)N1CCN(C(=O)c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)s2)CC1.
What is the InChIKey of 7-[5-[5-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is SGFLRPLWBHLYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2S/c1-15(2)29-20-11-21(22-5-4-18-10-17(12-26)13-28-34(18)22)27-14-19(20)23-30-31-24(37-23)25(36)33-8-6-32(7-9-33)16(3)35/h4-5,10-11,13-15H,6-9H2,1-3H3,(H,27,29).
What are the key properties of 7-[5-[5-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[5-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 515.60 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-(4-acetylpiperazine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146441562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).