N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane

C23H31ClFN5O — CID 165408201

IUPACN-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane
SMILESCC.Cc1ccc(-c2ncc(CNC(=O)C3(F)CC3)c(N3CCN(C)CC3)n2)cc1Cl
InChIInChI=1S/C21H25ClFN5O.C2H6/c1-14-3-4-15(11-17(14)22)18-24-12-16(13-25-20(29)21(23)5-6-21)19(26-18)28-9-7-27(2)8-10-28;1-2/h3-4,11-12H,5-10,13H2,1-2H3,(H,25,29);1-2H3
InChIKeyDKSFIONGFGXVRH-UHFFFAOYSA-N
MW447.99 g/mol
LogP4.00
Rot. Bonds5

About N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane

N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane (PubChem CID 165408201) has the molecular formula C23H31ClFN5O and a molecular weight of 447.99 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane
PubChem CID165408201
Molecular FormulaC23H31ClFN5O
Molecular Weight447.99 g/mol
Exact Mass447.22
IUPAC NameN-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane
SMILESCC.Cc1ccc(-c2ncc(CNC(=O)C3(F)CC3)c(N3CCN(C)CC3)n2)cc1Cl
InChIInChI=1S/C21H25ClFN5O.C2H6/c1-14-3-4-15(11-17(14)22)18-24-12-16(13-25-20(29)21(23)5-6-21)19(26-18)28-9-7-27(2)8-10-28;1-2/h3-4,11-12H,5-10,13H2,1-2H3,(H,25,29);1-2H3
InChIKeyDKSFIONGFGXVRH-UHFFFAOYSA-N
XLogP4.00
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane?
The IUPAC name of N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane (CID 165408201) is N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane.
What is the SMILES notation for N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane?
The canonical SMILES for N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane is CC.Cc1ccc(-c2ncc(CNC(=O)C3(F)CC3)c(N3CCN(C)CC3)n2)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane?
The InChIKey is DKSFIONGFGXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O.C2H6/c1-14-3-4-15(11-17(14)22)18-24-12-16(13-25-20(29)21(23)5-6-21)19(26-18)28-9-7-27(2)8-10-28;1-2/h3-4,11-12H,5-10,13H2,1-2H3,(H,25,29);1-2H3.
What are the key properties of N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane?
N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane has a molecular weight of 447.99 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide;ethane is sourced from PubChem (CID 165408201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).