N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride

C25H37Cl2N5O4 — CID 67563333

IUPACN-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride
SMILESCOc1ccnc(NCCCN2CCC(NC(=O)c3cccc4c3OC(C)(C)C4)C(OC)C2)n1.Cl.Cl
InChIInChI=1S/C25H35N5O4.2ClH/c1-25(2)15-17-7-5-8-18(22(17)34-25)23(31)28-19-10-14-30(16-20(19)32-3)13-6-11-26-24-27-12-9-21(29-24)33-4;;/h5,7-9,12,19-20H,6,10-11,13-16H2,1-4H3,(H,28,31)(H,26,27,29);2*1H
InChIKeyCMNFSTQZTPNONY-UHFFFAOYSA-N
MW542.51 g/mol
LogP3.36
Rot. Bonds9

About N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride

N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride (PubChem CID 67563333) has the molecular formula C25H37Cl2N5O4 and a molecular weight of 542.51 g/mol. Its IUPAC name is N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride
PubChem CID67563333
Molecular FormulaC25H37Cl2N5O4
Molecular Weight542.51 g/mol
Exact Mass541.22
IUPAC NameN-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride
SMILESCOc1ccnc(NCCCN2CCC(NC(=O)c3cccc4c3OC(C)(C)C4)C(OC)C2)n1.Cl.Cl
InChIInChI=1S/C25H35N5O4.2ClH/c1-25(2)15-17-7-5-8-18(22(17)34-25)23(31)28-19-10-14-30(16-20(19)32-3)13-6-11-26-24-27-12-9-21(29-24)33-4;;/h5,7-9,12,19-20H,6,10-11,13-16H2,1-4H3,(H,28,31)(H,26,27,29);2*1H
InChIKeyCMNFSTQZTPNONY-UHFFFAOYSA-N
XLogP3.36
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride?
The IUPAC name of N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride (CID 67563333) is N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride is COc1ccnc(NCCCN2CCC(NC(=O)c3cccc4c3OC(C)(C)C4)C(OC)C2)n1.Cl.Cl.
What is the InChIKey of N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride?
The InChIKey is CMNFSTQZTPNONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4.2ClH/c1-25(2)15-17-7-5-8-18(22(17)34-25)23(31)28-19-10-14-30(16-20(19)32-3)13-6-11-26-24-27-12-9-21(29-24)33-4;;/h5,7-9,12,19-20H,6,10-11,13-16H2,1-4H3,(H,28,31)(H,26,27,29);2*1H.
What are the key properties of N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride?
N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride has a molecular weight of 542.51 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]piperidin-4-yl]-2,2-dimethyl-3H-1-benzofuran-7-carboxamide;dihydrochloride is sourced from PubChem (CID 67563333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).