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

C25H33N5O3 — CID 56935629

IUPAC9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCOc1cc(OC)nc(NCCCn2c3c(c4cc(C(=O)NC(C)C)ccc42)CCCC3)n1
InChIInChI=1S/C25H33N5O3/c1-16(2)27-24(31)17-10-11-21-19(14-17)18-8-5-6-9-20(18)30(21)13-7-12-26-25-28-22(32-3)15-23(29-25)33-4/h10-11,14-16H,5-9,12-13H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyMFSFJGAJYWTPSG-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.97
Rot. Bonds9

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

9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide (PubChem CID 56935629) 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-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide.

Molecular Properties

Compound Name9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
PubChem CID56935629
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
SMILESCOc1cc(OC)nc(NCCCn2c3c(c4cc(C(=O)NC(C)C)ccc42)CCCC3)n1
InChIInChI=1S/C25H33N5O3/c1-16(2)27-24(31)17-10-11-21-19(14-17)18-8-5-6-9-20(18)30(21)13-7-12-26-25-28-22(32-3)15-23(29-25)33-4/h10-11,14-16H,5-9,12-13H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyMFSFJGAJYWTPSG-UHFFFAOYSA-N
XLogP3.97
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
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-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The IUPAC name of 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide (CID 56935629) is 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide.
What is the SMILES notation for 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The canonical SMILES for 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide is COc1cc(OC)nc(NCCCn2c3c(c4cc(C(=O)NC(C)C)ccc42)CCCC3)n1.
What is the InChIKey of 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
The InChIKey is MFSFJGAJYWTPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-16(2)27-24(31)17-10-11-21-19(14-17)18-8-5-6-9-20(18)30(21)13-7-12-26-25-28-22(32-3)15-23(29-25)33-4/h10-11,14-16H,5-9,12-13H2,1-4H3,(H,27,31)(H,26,28,29).
What are the key properties of 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide?
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.97, 9 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-propan-2-yl-5,6,7,8-tetrahydrocarbazole-3-carboxamide is sourced from PubChem (CID 56935629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).