4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide

C26H31N7O3S — CID 140863802

IUPAC4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C2CN(Cc3cc4nc(-c5cccc6[nH]ccc56)cc(N5CCOCC5)n4n3)C2)CC1
InChIInChI=1S/C26H31N7O3S/c34-37(35)12-8-31(9-13-37)20-17-30(18-20)16-19-14-25-28-24(21-2-1-3-23-22(21)4-5-27-23)15-26(33(25)29-19)32-6-10-36-11-7-32/h1-5,14-15,20,27H,6-13,16-18H2
InChIKeyZKQQJOKDKRUWCE-UHFFFAOYSA-N
MW521.65 g/mol
LogP1.63
Rot. Bonds5

About 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide

4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 140863802) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID140863802
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC Name4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(C2CN(Cc3cc4nc(-c5cccc6[nH]ccc56)cc(N5CCOCC5)n4n3)C2)CC1
InChIInChI=1S/C26H31N7O3S/c34-37(35)12-8-31(9-13-37)20-17-30(18-20)16-19-14-25-28-24(21-2-1-3-23-22(21)4-5-27-23)15-26(33(25)29-19)32-6-10-36-11-7-32/h1-5,14-15,20,27H,6-13,16-18H2
InChIKeyZKQQJOKDKRUWCE-UHFFFAOYSA-N
XLogP1.63
TPSA99.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide with MolForge

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Related Compounds

4-[5-(1H-indol-4-yl)-2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 140863792
1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid
CID 146216100
4-[2-[(4-tert-butylpiperazin-1-yl)methyl]-5-(1H-indazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 140863782
[4-[[6-(1H-indol-4-yl)-8-morpholin-4-ylimidazo[1,2-a]pyrazin-2-yl]methyl]piperazin-1-yl]methanesulfinic acid
CID 68762454
6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(1H-indol-4-yl)-4-morpholin-4-ylfuro[3,2-d]pyrimidine
CID 25124048
4-[6-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 58117040
4-[2-(1H-indol-4-yl)-6-(methylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 58137106
4-[6-(1H-indol-4-yl)-2-(2-pyridin-3-ylethyl)pyrimidin-4-yl]morpholine
CID 25097394
(2S,6R)-4-[1-[[5-[2-(difluoromethyl)benzimidazol-1-yl]-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-2,6-dimethylmorpholine
CID 140863791
4-[(1S)-1-[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]ethyl]-1,4-thiazinane 1,1-dioxide
CID 126620989
4-[6-[[(8aS)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-2-(1H-indol-4-yl)quinazolin-4-yl]morpholine
CID 25142131
N-cyclopropyl-7-(1H-indol-4-yl)-5-morpholin-4-ylimidazo[1,2-c]pyrimidine-2-carboxamide
CID 118720881

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide (CID 140863802) is 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(C2CN(Cc3cc4nc(-c5cccc6[nH]ccc56)cc(N5CCOCC5)n4n3)C2)CC1.
What is the InChIKey of 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is ZKQQJOKDKRUWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c34-37(35)12-8-31(9-13-37)20-17-30(18-20)16-19-14-25-28-24(21-2-1-3-23-22(21)4-5-27-23)15-26(33(25)29-19)32-6-10-36-11-7-32/h1-5,14-15,20,27H,6-13,16-18H2.
What are the key properties of 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide?
4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 521.65 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[5-(1H-indol-4-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]methyl]azetidin-3-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 140863802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).