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

C25H33N5O3 — CID 71592655

IUPAC9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C25H33N5O3/c1-4-12-26-24(31)17-10-11-21-19(15-17)18-8-5-6-9-20(18)30(21)14-7-13-27-25-28-22(32-2)16-23(29-25)33-3/h10-11,15-16H,4-9,12-14H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyHWYUTYDOGJBJSW-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.97
Rot. Bonds10

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

9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 71592655) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID71592655
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)c1c(n2CCCNc2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C25H33N5O3/c1-4-12-26-24(31)17-10-11-21-19(15-17)18-8-5-6-9-20(18)30(21)14-7-13-27-25-28-22(32-2)16-23(29-25)33-3/h10-11,15-16H,4-9,12-14H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyHWYUTYDOGJBJSW-UHFFFAOYSA-N
XLogP3.97
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
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-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 71592655) is 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide is CCCNC(=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-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is HWYUTYDOGJBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-4-12-26-24(31)17-10-11-21-19(15-17)18-8-5-6-9-20(18)30(21)14-7-13-27-25-28-22(32-2)16-23(29-25)33-3/h10-11,15-16H,4-9,12-14H2,1-3H3,(H,26,31)(H,27,28,29).
What are the key properties of 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 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-propyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 71592655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).