4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide

C21H32FN7O4 — CID 90382379

IUPAC4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(Oc2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1
InChIInChI=1S/C21H32FN7O4/c1-29(2)21(31)12-3-5-14(6-4-12)33-16-7-8-24-11-15(16)27-20(30)17(18(23)28-32)19-25-9-13(22)10-26-19/h7-8,11-14,17-19,25-26H,3-6,9-10,23H2,1-2H3,(H,27,30)
InChIKeyPLRGMTKCVAFXGM-UHFFFAOYSA-N
MW465.53 g/mol
LogP0.57
Rot. Bonds8

About 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide

4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 90382379) has the molecular formula C21H32FN7O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide
PubChem CID90382379
Molecular FormulaC21H32FN7O4
Molecular Weight465.53 g/mol
Exact Mass465.25
IUPAC Name4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(Oc2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1
InChIInChI=1S/C21H32FN7O4/c1-29(2)21(31)12-3-5-14(6-4-12)33-16-7-8-24-11-15(16)27-20(30)17(18(23)28-32)19-25-9-13(22)10-26-19/h7-8,11-14,17-19,25-26H,3-6,9-10,23H2,1-2H3,(H,27,30)
InChIKeyPLRGMTKCVAFXGM-UHFFFAOYSA-N
XLogP0.57
TPSA151.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide (CID 90382379) is 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide is CN(C)C(=O)C1CCC(Oc2ccncc2NC(=O)C(C(N)N=O)C2NCC(F)CN2)CC1.
What is the InChIKey of 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide?
The InChIKey is PLRGMTKCVAFXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN7O4/c1-29(2)21(31)12-3-5-14(6-4-12)33-16-7-8-24-11-15(16)27-20(30)17(18(23)28-32)19-25-9-13(22)10-26-19/h7-8,11-14,17-19,25-26H,3-6,9-10,23H2,1-2H3,(H,27,30).
What are the key properties of 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide?
4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[3-amino-2-(5-fluoro-1,3-diazinan-2-yl)-3-nitrosopropanoyl]amino]-4-pyridinyl]oxy]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 90382379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).