9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide

C26H35N5O3 — CID 57400815

IUPAC9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C26H35N5O3/c1-5-30(6-2)25(32)18-12-13-22-20(16-18)19-10-7-8-11-21(19)31(22)15-9-14-27-26-28-23(33-3)17-24(29-26)34-4/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,27,28,29)
InChIKeyXZLFFJOYIYWCIK-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.31
Rot. Bonds10

About 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide

9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 57400815) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID57400815
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Name9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C26H35N5O3/c1-5-30(6-2)25(32)18-12-13-22-20(16-18)19-10-7-8-11-21(19)31(22)15-9-14-27-26-28-23(33-3)17-24(29-26)34-4/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,27,28,29)
InChIKeyXZLFFJOYIYWCIK-UHFFFAOYSA-N
XLogP4.31
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 57400815) is 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCN(CC)C(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)cc(OC)n2)CCCC1.
What is the InChIKey of 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is XZLFFJOYIYWCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-5-30(6-2)25(32)18-12-13-22-20(16-18)19-10-7-8-11-21(19)31(22)15-9-14-27-26-28-23(33-3)17-24(29-26)34-4/h12-13,16-17H,5-11,14-15H2,1-4H3,(H,27,28,29).
What are the key properties of 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-diethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 57400815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).