(E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide

C31H36N8O3S — CID 163288458

IUPAC(E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(CC)CC)c12
InChIInChI=1S/C31H36N8O3S/c1-5-11-29(40)35-27-19-23(18-22-20-33-38(30(22)27)17-16-37(6-2)7-3)34-31-32-15-14-26(36-31)25-21-39(43(41,42)8-4)28-13-10-9-12-24(25)28/h5,9-15,18-21H,6-8,16-17H2,1-4H3,(H,35,40)(H,32,34,36)/b11-5+
InChIKeyKCXFPHRTJGNRAJ-VZUCSPMQSA-N
MW600.75 g/mol
LogP5.25
Rot. Bonds12

About (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide

(E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide (PubChem CID 163288458) has the molecular formula C31H36N8O3S and a molecular weight of 600.75 g/mol. Its IUPAC name is (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide
PubChem CID163288458
Molecular FormulaC31H36N8O3S
Molecular Weight600.75 g/mol
Exact Mass600.26
IUPAC Name(E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(CC)CC)c12
InChIInChI=1S/C31H36N8O3S/c1-5-11-29(40)35-27-19-23(18-22-20-33-38(30(22)27)17-16-37(6-2)7-3)34-31-32-15-14-26(36-31)25-21-39(43(41,42)8-4)28-13-10-9-12-24(25)28/h5,9-15,18-21H,6-8,16-17H2,1-4H3,(H,35,40)(H,32,34,36)/b11-5+
InChIKeyKCXFPHRTJGNRAJ-VZUCSPMQSA-N
XLogP5.25
TPSA127.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide?
The IUPAC name of (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide (CID 163288458) is (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide?
The canonical SMILES for (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide is C/C=C/C(=O)Nc1cc(Nc2nccc(-c3cn(S(=O)(=O)CC)c4ccccc34)n2)cc2cnn(CCN(CC)CC)c12.
What is the InChIKey of (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide?
The InChIKey is KCXFPHRTJGNRAJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C31H36N8O3S/c1-5-11-29(40)35-27-19-23(18-22-20-33-38(30(22)27)17-16-37(6-2)7-3)34-31-32-15-14-26(36-31)25-21-39(43(41,42)8-4)28-13-10-9-12-24(25)28/h5,9-15,18-21H,6-8,16-17H2,1-4H3,(H,35,40)(H,32,34,36)/b11-5+.
What are the key properties of (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide?
(E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide has a molecular weight of 600.75 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[2-(diethylamino)ethyl]-5-[[4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]amino]indazol-7-yl]but-2-enamide is sourced from PubChem (CID 163288458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).