7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C38H40N12O2S — CID 167474877

IUPAC7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cc(NC4CC4)c(-c4nnc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)s4)cn3)ccc2c1
InChIInChI=1S/C38H40N12O2S/c39-21-26-19-30-7-8-34(50(30)41-22-26)33-20-32(42-27-1-2-27)31(23-40-33)36-44-45-38(53-36)48-17-15-46(16-18-48)24-25-9-12-47(13-10-25)28-3-5-29(6-4-28)49-14-11-35(51)43-37(49)52/h3-8,19-20,22-23,25,27H,1-2,9-18,24H2,(H,40,42)(H,43,51,52)
InChIKeyHXKRHDMTGVHFLE-UHFFFAOYSA-N
MW728.89 g/mol
LogP4.85
Rot. Bonds9

About 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 167474877) has the molecular formula C38H40N12O2S and a molecular weight of 728.89 g/mol. Its IUPAC name is 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID167474877
Molecular FormulaC38H40N12O2S
Molecular Weight728.89 g/mol
Exact Mass728.31
IUPAC Name7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnn2c(-c3cc(NC4CC4)c(-c4nnc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)s4)cn3)ccc2c1
InChIInChI=1S/C38H40N12O2S/c39-21-26-19-30-7-8-34(50(30)41-22-26)33-20-32(42-27-1-2-27)31(23-40-33)36-44-45-38(53-36)48-17-15-46(16-18-48)24-25-9-12-47(13-10-25)28-3-5-29(6-4-28)49-14-11-35(51)43-37(49)52/h3-8,19-20,22-23,25,27H,1-2,9-18,24H2,(H,40,42)(H,43,51,52)
InChIKeyHXKRHDMTGVHFLE-UHFFFAOYSA-N
XLogP4.85
TPSA150.92 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-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-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 167474877) is 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnn2c(-c3cc(NC4CC4)c(-c4nnc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)s4)cn3)ccc2c1.
What is the InChIKey of 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is HXKRHDMTGVHFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N12O2S/c39-21-26-19-30-7-8-34(50(30)41-22-26)33-20-32(42-27-1-2-27)31(23-40-33)36-44-45-38(53-36)48-17-15-46(16-18-48)24-25-9-12-47(13-10-25)28-3-5-29(6-4-28)49-14-11-35(51)43-37(49)52/h3-8,19-20,22-23,25,27H,1-2,9-18,24H2,(H,40,42)(H,43,51,52).
What are the key properties of 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 728.89 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(cyclopropylamino)-5-[5-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 167474877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).